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Publisher: Inderscience Publishers   (Total: 427 journals)

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Showing 1 - 200 of 427 Journals sorted alphabetically
African J. of Accounting, Auditing and Finance     Hybrid Journal   (Followers: 12)
African J. of Economic and Sustainable Development     Hybrid Journal   (Followers: 12)
Afro-Asian J. of Finance and Accounting     Hybrid Journal   (Followers: 7, SJR: 0.205, h-index: 3)
American J. of Finance and Accounting     Hybrid Journal   (Followers: 20)
Asian J. of Management Science and Applications     Hybrid Journal   (Followers: 4)
Atoms for Peace: an Intl. J.     Hybrid Journal   (Followers: 3, SJR: 0.103, h-index: 1)
Electronic Government, an Intl. J.     Hybrid Journal   (Followers: 15, SJR: 0.185, h-index: 23)
EuroMed J. of Management     Hybrid Journal  
European J. of Cross-Cultural Competence and Management     Hybrid Journal   (Followers: 7)
European J. of Industrial Engineering     Hybrid Journal   (Followers: 8, SJR: 0.987, h-index: 16)
European J. of Intl. Management     Hybrid Journal   (Followers: 1, SJR: 0.258, h-index: 10)
Global Business and Economics Review     Hybrid Journal   (Followers: 1, SJR: 0.13, h-index: 7)
Interdisciplinary Environmental Review     Hybrid Journal   (Followers: 3)
Intl. J. of Abrasive Technology     Hybrid Journal   (Followers: 2, SJR: 0.207, h-index: 10)
Intl. J. of Accounting and Finance     Hybrid Journal   (Followers: 13)
Intl. J. of Accounting, Auditing and Performance Evaluation     Hybrid Journal   (Followers: 13, SJR: 0.143, h-index: 9)
Intl. J. of Ad Hoc and Ubiquitous Computing     Hybrid Journal   (Followers: 9, SJR: 0.245, h-index: 13)
Intl. J. of Adaptive and Innovative Systems     Hybrid Journal   (Followers: 1)
Intl. J. of Additive and Subtractive Materials Manufacturing     Hybrid Journal   (Followers: 1)
Intl. J. of Advanced Intelligence Paradigms     Hybrid Journal   (Followers: 3, SJR: 0.39, h-index: 5)
Intl. J. of Advanced Mechatronic Systems     Hybrid Journal   (Followers: 2, SJR: 0.212, h-index: 7)
Intl. J. of Advanced Media and Communication     Hybrid Journal   (Followers: 23, SJR: 0.103, h-index: 9)
Intl. J. of Advanced Operations Management     Hybrid Journal   (Followers: 7, SJR: 0.24, h-index: 4)
Intl. J. of Aerodynamics     Hybrid Journal   (Followers: 20)
Intl. J. of Agent-Oriented Software Engineering     Hybrid Journal   (Followers: 4)
Intl. J. of Agile and Extreme Software Development     Hybrid Journal   (Followers: 5)
Intl. J. of Agile Systems and Management     Hybrid Journal   (Followers: 8, SJR: 0.212, h-index: 8)
Intl. J. of Agricultural Resources, Governance and Ecology     Hybrid Journal   (Followers: 2, SJR: 0.125, h-index: 17)
Intl. J. of Alternative Propulsion     Hybrid Journal   (Followers: 6, SJR: 0.103, h-index: 9)
Intl. J. of Applied Cryptography     Hybrid Journal   (Followers: 12, SJR: 0.401, h-index: 9)
Intl. J. of Applied Decision Sciences     Hybrid Journal   (Followers: 4, SJR: 0.455, h-index: 11)
Intl. J. of Applied Management Science     Hybrid Journal   (Followers: 5, SJR: 0.369, h-index: 10)
Intl. J. of Applied Nonlinear Science     Hybrid Journal   (Followers: 1)
Intl. J. of Applied Pattern Recognition     Hybrid Journal   (Followers: 3)
Intl. J. of Applied Systemic Studies     Hybrid Journal   (SJR: 0.138, h-index: 5)
Intl. J. of Arab Culture, Management and Sustainable Development     Hybrid Journal   (Followers: 8)
Intl. J. of Artificial Intelligence and Soft Computing     Hybrid Journal   (Followers: 9)
Intl. J. of Arts and Technology     Hybrid Journal   (Followers: 6, SJR: 0.114, h-index: 10)
Intl. J. of Auditing Technology     Hybrid Journal   (Followers: 5)
Intl. J. of Automation and Control     Hybrid Journal   (Followers: 9, SJR: 0.297, h-index: 7)
Intl. J. of Automation and Logistics     Hybrid Journal   (Followers: 5)
Intl. J. of Automotive Composites     Hybrid Journal   (Followers: 2)
Intl. J. of Automotive Technology and Management     Hybrid Journal   (Followers: 6, SJR: 0.356, h-index: 15)
Intl. J. of Autonomic Computing     Hybrid Journal   (Followers: 1)
Intl. J. of Autonomous and Adaptive Communications Systems     Hybrid Journal   (Followers: 4, SJR: 0.125, h-index: 10)
Intl. J. of Aviation Management     Hybrid Journal   (Followers: 4)
Intl. J. of Banking, Accounting and Finance     Hybrid Journal   (Followers: 13, SJR: 0.153, h-index: 5)
Intl. J. of Behavioural Accounting and Finance     Hybrid Journal   (Followers: 8)
Intl. J. of Behavioural and Healthcare Research     Hybrid Journal   (Followers: 7)
Intl. J. of Bibliometrics in Business and Management     Hybrid Journal   (Followers: 1)
Intl. J. of Big Data Intelligence     Hybrid Journal   (Followers: 14)
Intl. J. of Bio-Inspired Computation     Hybrid Journal   (Followers: 1, SJR: 0.77, h-index: 25)
Intl. J. of Bioinformatics Research and Applications     Hybrid Journal   (Followers: 15, SJR: 0.231, h-index: 13)
Intl. J. of Biomechatronics and Biomedical Robotics     Hybrid Journal   (Followers: 4)
Intl. J. of Biomedical Engineering and Technology     Hybrid Journal   (Followers: 4, SJR: 0.213, h-index: 10)
Intl. J. of Biomedical Nanoscience and Nanotechnology     Hybrid Journal   (Followers: 6)
Intl. J. of Biometrics     Hybrid Journal   (Followers: 4, SJR: 0.244, h-index: 10)
Intl. J. of Biotechnology     Hybrid Journal   (Followers: 5, SJR: 0.128, h-index: 15)
Intl. J. of Bonds and Derivatives     Hybrid Journal   (Followers: 1)
Intl. J. of Business and Emerging Markets     Hybrid Journal   (Followers: 3)
Intl. J. of Business and Globalisation     Hybrid Journal   (Followers: 2, SJR: 0.21, h-index: 7)
Intl. J. of Business and Systems Research     Hybrid Journal   (Followers: 1, SJR: 0.205, h-index: 11)
Intl. J. of Business Competition and Growth     Hybrid Journal   (Followers: 6)
Intl. J. of Business Continuity and Risk Management     Hybrid Journal   (Followers: 15)
Intl. J. of Business Environment     Hybrid Journal   (Followers: 3)
Intl. J. of Business Excellence     Hybrid Journal   (Followers: 3, SJR: 0.333, h-index: 12)
Intl. J. of Business Forecasting and Marketing Intelligence     Hybrid Journal   (Followers: 6)
Intl. J. of Business Governance and Ethics     Hybrid Journal   (Followers: 4, SJR: 0.222, h-index: 8)
Intl. J. of Business Information Systems     Hybrid Journal   (Followers: 17, SJR: 0.264, h-index: 18)
Intl. J. of Business Innovation and Research     Hybrid Journal   (Followers: 9, SJR: 0.273, h-index: 13)
Intl. J. of Business Intelligence and Data Mining     Hybrid Journal   (Followers: 31, SJR: 0.196, h-index: 13)
Intl. J. of Business Intelligence and Systems Engineering     Hybrid Journal  
Intl. J. of Business Performance and Supply Chain Modelling     Hybrid Journal   (Followers: 14)
Intl. J. of Business Performance Management     Hybrid Journal   (Followers: 8, SJR: 0.194, h-index: 15)
Intl. J. of Business Process Integration and Management     Hybrid Journal   (Followers: 13, SJR: 0.172, h-index: 15)
Intl. J. of Chinese Culture and Management     Hybrid Journal   (Followers: 6)
Intl. J. of Circuits and Architecture Design     Hybrid Journal   (Followers: 6)
Intl. J. of Cloud Computing     Hybrid Journal   (Followers: 27)
Intl. J. of Cognitive Biometrics     Hybrid Journal   (Followers: 2)
Intl. J. of Cognitive Performance Support     Hybrid Journal   (Followers: 4)
Intl. J. of Collaborative Engineering     Hybrid Journal  
Intl. J. of Collaborative Enterprise     Hybrid Journal  
Intl. J. of Collaborative Intelligence     Hybrid Journal   (Followers: 1)
Intl. J. of Communication Networks and Distributed Systems     Hybrid Journal   (Followers: 7, SJR: 0.262, h-index: 9)
Intl. J. of Competitiveness     Hybrid Journal   (Followers: 2)
Intl. J. of Complexity in Applied Science and Technology     Hybrid Journal  
Intl. J. of Complexity in Leadership and Management     Hybrid Journal   (Followers: 27)
Intl. J. of Computational Biology and Drug Design     Hybrid Journal   (Followers: 1, SJR: 0.272, h-index: 8)
Intl. J. of Computational Complexity and Intelligent Algorithms     Hybrid Journal   (Followers: 1)
Intl. J. of Computational Economics and Econometrics     Hybrid Journal   (Followers: 5)
Intl. J. of Computational Intelligence in Bioinformatics and Systems Biology     Hybrid Journal   (Followers: 10)
Intl. J. of Computational Intelligence Studies     Hybrid Journal   (Followers: 2)
Intl. J. of Computational Materials Science and Surface Engineering     Hybrid Journal   (Followers: 6, SJR: 0.159, h-index: 6)
Intl. J. of Computational Science and Engineering     Hybrid Journal   (Followers: 2, SJR: 0.34, h-index: 12)
Intl. J. of Computational Systems Engineering     Hybrid Journal  
Intl. J. of Computational Vision and Robotics     Hybrid Journal   (Followers: 4, SJR: 0.123, h-index: 4)
Intl. J. of Computer Aided Engineering and Technology     Hybrid Journal   (Followers: 2, SJR: 0.112, h-index: 7)
Intl. J. of Computer Applications in Technology     Hybrid Journal   (Followers: 3, SJR: 0.309, h-index: 20)
Intl. J. of Computers in Healthcare     Hybrid Journal   (Followers: 2)
Intl. J. of Computing Science and Mathematics     Hybrid Journal   (Followers: 2, SJR: 0.385, h-index: 10)
Intl. J. of Continuing Engineering Education and Life-Long Learning     Hybrid Journal   (Followers: 3, SJR: 0.217, h-index: 16)
Intl. J. of Convergence Computing     Hybrid Journal   (Followers: 1)
Intl. J. of Corporate Governance     Hybrid Journal   (Followers: 4)
Intl. J. of Corporate Strategy and Social Responsibility     Hybrid Journal   (Followers: 3)
Intl. J. of Creative Computing     Hybrid Journal   (Followers: 1)
Intl. J. of Critical Accounting     Hybrid Journal   (Followers: 3)
Intl. J. of Critical Computer-Based Systems     Hybrid Journal   (SJR: 0.22, h-index: 6)
Intl. J. of Critical Infrastructures     Hybrid Journal   (Followers: 3, SJR: 0.277, h-index: 18)
Intl. J. of Data Analysis Techniques and Strategies     Hybrid Journal   (Followers: 5, SJR: 0.381, h-index: 10)
Intl. J. of Data Mining and Bioinformatics     Hybrid Journal   (Followers: 17, SJR: 0.289, h-index: 13)
Intl. J. of Data Mining, Modelling and Management     Hybrid Journal   (Followers: 14, SJR: 0.152, h-index: 8)
Intl. J. of Data Science     Hybrid Journal   (Followers: 8)
Intl. J. of Decision Sciences, Risk and Management     Hybrid Journal   (Followers: 8)
Intl. J. of Decision Support Systems     Hybrid Journal  
Intl. J. of Design Engineering     Hybrid Journal   (Followers: 14)
Intl. J. of Digital Culture and Electronic Tourism     Hybrid Journal   (Followers: 7)
Intl. J. of Diplomacy and Economy     Hybrid Journal   (Followers: 6)
Intl. J. of Dynamical Systems and Differential Equations     Hybrid Journal   (Followers: 1, SJR: 0.173, h-index: 9)
Intl. J. of Earthquake and Impact Engineering     Hybrid Journal   (Followers: 3)
Intl. J. of Economic Policy in Emerging Economies     Hybrid Journal   (Followers: 3, SJR: 0.228, h-index: 5)
Intl. J. of Economics and Accounting     Hybrid Journal   (Followers: 1)
Intl. J. of Economics and Business Research     Hybrid Journal   (Followers: 5, SJR: 0.102, h-index: 1)
Intl. J. of Education Economics and Development     Hybrid Journal   (Followers: 4, SJR: 0.193, h-index: 2)
Intl. J. of Electric and Hybrid Vehicles     Hybrid Journal   (Followers: 9, SJR: 0.234, h-index: 9)
Intl. J. of Electronic Banking     Hybrid Journal   (Followers: 5)
Intl. J. of Electronic Business     Hybrid Journal   (Followers: 1)
Intl. J. of Electronic Customer Relationship Management     Hybrid Journal   (Followers: 2, SJR: 0.192, h-index: 8)
Intl. J. of Electronic Democracy     Hybrid Journal   (Followers: 1)
Intl. J. of Electronic Finance     Hybrid Journal   (Followers: 4, SJR: 0.2, h-index: 1)
Intl. J. of Electronic Governance     Hybrid Journal   (Followers: 1, SJR: 0.383, h-index: 9)
Intl. J. of Electronic Healthcare     Hybrid Journal   (Followers: 3, SJR: 0.195, h-index: 18)
Intl. J. of Electronic Marketing and Retailing     Hybrid Journal   (Followers: 7, SJR: 0.148, h-index: 7)
Intl. J. of Electronic Security and Digital Forensics     Hybrid Journal   (Followers: 10, SJR: 0.221, h-index: 8)
Intl. J. of Embedded Systems     Hybrid Journal   (Followers: 5, SJR: 0.252, h-index: 9)
Intl. J. of Emergency Management     Hybrid Journal   (Followers: 12, SJR: 0.492, h-index: 17)
Intl. J. of Energy Technology and Policy     Hybrid Journal   (Followers: 7, SJR: 0.131, h-index: 11)
Intl. J. of Engineering Management and Economics     Hybrid Journal   (Followers: 4)
Intl. J. of Engineering Systems Modelling and Simulation     Hybrid Journal   (Followers: 10, SJR: 0.192, h-index: 9)
Intl. J. of Enterprise Network Management     Hybrid Journal   (SJR: 0.118, h-index: 6)
Intl. J. of Entrepreneurial Venturing     Hybrid Journal   (Followers: 1, SJR: 0.213, h-index: 7)
Intl. J. of Entrepreneurship and Innovation Management     Hybrid Journal   (Followers: 26, SJR: 0.238, h-index: 15)
Intl. J. of Entrepreneurship and Small Business     Hybrid Journal   (Followers: 23, SJR: 0.294, h-index: 16)
Intl. J. of Environment and Health     Hybrid Journal   (Followers: 9, SJR: 0.147, h-index: 10)
Intl. J. of Environment and Pollution     Hybrid Journal   (Followers: 6, SJR: 0.241, h-index: 35)
Intl. J. of Environment and Sustainable Development     Hybrid Journal   (Followers: 17, SJR: 0.142, h-index: 14)
Intl. J. of Environment and Waste Management     Hybrid Journal   (Followers: 7, SJR: 0.142, h-index: 11)
Intl. J. of Environment, Workplace and Employment     Hybrid Journal   (Followers: 4)
Intl. J. of Environmental Engineering     Hybrid Journal   (Followers: 6)
Intl. J. of Environmental Policy and Decision Making     Hybrid Journal   (Followers: 8)
Intl. J. of Environmental Technology and Management     Hybrid Journal   (Followers: 1, SJR: 0.13, h-index: 15)
Intl. J. of Exergy     Hybrid Journal   (Followers: 3, SJR: 0.667, h-index: 20)
Intl. J. of Experimental and Computational Biomechanics     Hybrid Journal   (Followers: 8)
Intl. J. of Experimental Design and Process Optimisation     Hybrid Journal   (Followers: 5)
Intl. J. of Export Marketing     Hybrid Journal  
Intl. J. of Financial Engineering and Risk Management     Hybrid Journal   (Followers: 3)
Intl. J. of Financial Innovation in Banking     Hybrid Journal   (Followers: 3)
Intl. J. of Financial Markets and Derivatives     Hybrid Journal   (Followers: 3)
Intl. J. of Financial Services Management     Hybrid Journal   (Followers: 2)
Intl. J. of Food Safety, Nutrition and Public Health     Hybrid Journal   (Followers: 16)
Intl. J. of Forensic Engineering     Hybrid Journal   (Followers: 2)
Intl. J. of Forensic Engineering and Management     Hybrid Journal   (Followers: 3)
Intl. J. of Foresight and Innovation Policy     Hybrid Journal   (Followers: 6, SJR: 0.219, h-index: 14)
Intl. J. of Functional Informatics and Personalised Medicine     Hybrid Journal   (Followers: 5, SJR: 0.101, h-index: 7)
Intl. J. of Fuzzy Computation and Modelling     Hybrid Journal   (Followers: 2)
Intl. J. of Gender Studies in Developing Societies     Hybrid Journal   (Followers: 4)
Intl. J. of Global Energy Issues     Hybrid Journal   (Followers: 8, SJR: 0.18, h-index: 19)
Intl. J. of Global Environmental Issues     Hybrid Journal   (Followers: 3, SJR: 0.149, h-index: 15)
Intl. J. of Global Warming     Hybrid Journal   (Followers: 1, SJR: 0.431, h-index: 10)
Intl. J. of Globalisation and Small Business     Hybrid Journal   (Followers: 11, SJR: 0.293, h-index: 9)
Intl. J. of Granular Computing, Rough Sets and Intelligent Systems     Hybrid Journal   (Followers: 2)
Intl. J. of Green Economics     Hybrid Journal   (Followers: 4, SJR: 0.148, h-index: 10)
Intl. J. of Grid and Utility Computing     Hybrid Journal   (SJR: 0.235, h-index: 8)
Intl. J. of Happiness and Development     Hybrid Journal   (Followers: 6)
Intl. J. of Healthcare Technology and Management     Hybrid Journal   (Followers: 7, SJR: 0.155, h-index: 13)
Intl. J. of Heavy Vehicle Systems     Hybrid Journal   (Followers: 6, SJR: 0.154, h-index: 15)
Intl. J. of High Performance Computing and Networking     Hybrid Journal   (Followers: 4, SJR: 0.362, h-index: 10)
Intl. J. of High Performance Systems Architecture     Hybrid Journal   (Followers: 6, SJR: 0.301, h-index: 7)
Intl. J. of Higher Education and Sustainability     Hybrid Journal   (Followers: 4)
Intl. J. of Hospitality and Event Management     Hybrid Journal   (Followers: 3)
Intl. J. of Human Factors and Ergonomics     Hybrid Journal   (Followers: 17)
Intl. J. of Human Factors Modelling and Simulation     Hybrid Journal   (Followers: 16)
Intl. J. of Human Resources Development and Management     Hybrid Journal   (Followers: 23, SJR: 0.148, h-index: 11)
Intl. J. of Human Rights and Constitutional Studies     Hybrid Journal   (Followers: 12)
Intl. J. of Hydrology Science and Technology     Hybrid Journal   (Followers: 5, SJR: 0.181, h-index: 3)
Intl. J. of Image Mining     Hybrid Journal   (Followers: 1)
Intl. J. of Immunological Studies     Hybrid Journal   (Followers: 1)
Intl. J. of Indian Culture and Business Management     Hybrid Journal   (Followers: 1)
Intl. J. of Industrial and Systems Engineering     Hybrid Journal   (Followers: 9, SJR: 0.433, h-index: 19)
Intl. J. of Industrial Electronics and Drives     Hybrid Journal   (Followers: 4)
Intl. J. of Information and Coding Theory     Hybrid Journal   (Followers: 6)
Intl. J. of Information and Communication Technology     Hybrid Journal   (Followers: 9, SJR: 0.144, h-index: 5)
Intl. J. of Information and Computer Security     Hybrid Journal   (Followers: 19, SJR: 0.134, h-index: 8)
Intl. J. of Information and Decision Sciences     Hybrid Journal   (Followers: 18, SJR: 0.323, h-index: 10)
Intl. J. of Information and Operations Management Education     Hybrid Journal   (Followers: 9)
Intl. J. of Information Privacy, Security and Integrity     Hybrid Journal   (Followers: 30)
Intl. J. of Information Quality     Hybrid Journal   (Followers: 5, SJR: 0.103, h-index: 8)
Intl. J. of Information Systems and Change Management     Hybrid Journal   (Followers: 9, SJR: 0.112, h-index: 8)
Intl. J. of Information Systems and Management     Hybrid Journal   (Followers: 2)
Intl. J. of Information Technology and Management     Hybrid Journal   (Followers: 15, SJR: 0.128, h-index: 11)
Intl. J. of Information Technology, Communications and Convergence     Hybrid Journal   (Followers: 20)

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Journal Cover International Journal of Computational Biology and Drug Design
  [SJR: 0.272]   [H-I: 8]   [1 followers]  Follow
    
   Hybrid Journal Hybrid journal (It can contain Open Access articles)
   ISSN (Print) 1756-0756 - ISSN (Online) 1756-0764
   Published by Inderscience Publishers Homepage  [427 journals]
  • Identification of novel compounds against lower urinary tract symptoms and
           cystitis through docking and virtual screening
    • Authors: Balwant Kishan Malik, Rajni Jaiswal, Poonam Malik, Neha Malik, Uzma Khanam
      Pages: 189 - 206
      Abstract: Motivation: People suffering from infection in their urinary tract are more likely to get disease like cancer. Lower urinary tract symptom (LUTS) in male and Cystitis in female are common types of urinary tract infections. Drugs viz. alpha-blocker, 5-alpha-reductase inhibitors and antibiotics are used to treat these diseases. However, these drugs are also associated with adverse effects viz nausea etc. Therefore to overcome the adverse effects and to develop low-cost drugs, natural compounds need to be employed for target proteins. Result: The study was done with few novel proteins for LUTS and cystitis as targets and predicted their 3D structure using various tools. Predicted structures were validated and selected for the docking and virtual screening. Conclusion: Few natural promising compounds were identified in the study for further drug development.
      Keywords: cystitis; lower urinary tract symptom; LUTS; docking; drug designing; homology modelling; molecular modelling; virtual screening
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 189 - 206
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085396
      Issue No: Vol. 10, No. 3 (2017)
       
  • MDM2 case study: computational protocol utilising protein flexibility and
           data mining improves ligand binding mode predictions
    • Authors: Anthony Ascone, Ridwan Sakidja
      Pages: 207 - 224
      Abstract: Recovery of the P53 tumour suppressor pathway via small molecule inhibitors of onco-protein MDM2 highlights the critical role of computational methodologies in targeted cancer therapies. Molecular docking programs, in particular, have become essential during computer-aided drug design by providing a quantitative ranking of predicted binding geometries of small ligands to proteins based on binding free energy. In this study, we found improved ligand binding mode predictions of small medicinal compounds to MDM2 based on RMSD values using AutoDock and AutoDock Vina employing protein binding site flexibility. Additional analysis suggests a data mining protocol using linear regression can isolate the particular flexible bonds necessary for future optimum docking results. The implementation of a flexible receptor protocol based on 'a priori' knowledge obtained from data mining will improve accuracy and reduce costs of high-throughput virtual screenings of potential cancer drugs targeting MDM2.
      Keywords: MDM2; murine double minute 2; Autodock; Autodock Vina; molecular docking; data mining; drug design; molecular dynamics; high throughput virtual screenings; protein flexibility
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 207 - 224
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085402
      Issue No: Vol. 10, No. 3 (2017)
       
  • CoMFA, CoMSIA analysis of 4-[5-(4-Fluoro-benzyl-1H-pyrazol-3-yl]-pyridine
           derivatives as CYP3A4 inhibitors
    • Authors: Neelamma Mantri, Jaheer Mohmed, Seshagiri Bandi, G.H. Anuradha, Mounica Bandela
      Pages: 225 - 236
      Abstract: 3-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) studies were performed on a series of 4-[5-(4-Fluoro-benzyl-1H-pyrazol-3-yl]-pyridine derivatives as CYP3A4 inhibitors. The molecular superimposition of most active compound structure was performed by atom/shape-based root mean square (RMS) fit. The statistically significant model was established from 95 molecules; which were validated by evaluation of test set of 24 compounds and training set of 71 compounds. The atom-based RMS alignment yielded best predictive comparative molecular field analysis (CoMFA) model q<SUP align="right">2</SUP> = 0.784; r<SUP align="right">2</SUP> = 0.974; F-value = 479.682 with five components; while the comparative molecular similarity indices analysis (CoMSIA) model yielded q<SUP align="right">2</SUP> = 0.797; r<SUP align="right">2</SUP> = 0.987; F-value = 791.297 with six components. Contour maps obtained from 3D-QSAR CoMFA; CoMSIA studies were evaluated for the biological activity trends of the molecules analysed. The statistical analysis results indicate that the steric; electrostatic; hydrogen bond donor and acceptor substituents play a significant role in CYP3A4 activity. The contribution of the ligand-based study approach is expected to become more significant and effective in the future.
      Keywords: CYP3A4; 4-[5-(4-Fluoro-benzyl-1H-pyrazol-3-yl]-pyridine; CoMFA; comparative molecular field analysis; CoMSIA; comparative molecular similarity indices analysis
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 225 - 236
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085404
      Issue No: Vol. 10, No. 3 (2017)
       
  • MEEPTOOLS: a maximum expected error based FASTQ read filtering and
           trimming toolkit
    • Authors: Vishal N. Koparde, Hardik I. Parikh, Steven P. Bradley, Nihar U. Sheth
      Pages: 237 - 247
      Abstract: Quality-based sequence trimming of next generation sequencing (NGS) data is essential as it can potentially prevent missed or incorrect alignment downstream or prevent missassembly in a de novo assembly process by over-representing false k-mers. Trimming algorithms in tools like sickle, trimmomatic, etc. either depend on a running sum of quality of bases; or rely on average base quality of a sliding window. They consider PHRED quality, which is exponentially related to the probability of an erroneous base call. Here we present MEEPTOOLS, which is an open-source tool based on maximum expected error (MEE) as a percentage of read length (MEEP score) to filter, trim, truncate and assess NGS data in FASTQ file. By treating read trimming as a minimum subarray problem, MEEPTOOLS can simultaneously retain more reliable bases and remove unreliable bases than the traditional quality filtering strategies. MEEPTOOLS is ready available for download under the GNU GPLv3 at https://github.com/nisheth/meeptools.
      Keywords: read trimming; FASTQ; QC; read processing; Illumina
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 237 - 247
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085409
      Issue No: Vol. 10, No. 3 (2017)
       
  • Evaluation of predictive models based on random forest, decision tree and
           support vector machine classifiers and virtual screening of
           anti-mycobacterial compounds
    • Authors: Madhulata Kumari, Neeraj Tiwari, Naidu Subbarao, Subhash Chandra
      Pages: 248 - 263
      Abstract: Three machine learning classifiers: random forest, decision tree and support vector machine were used to build predictive models of an anti-mycobacterial ChEMBL database and evaluated for their predictive capability. Before the development of predictive models, data pre-processing was carried out to fix the class imbalance problem by applying cost-sensitive classifier, and filtration of data instance by supervised synthetic minority oversampling technique (SMOTE), spread subsample and resample method. The statistical evaluation indicated that random forest model was the best model as it showed the best accuracy 93.83%, specificity 90.5%, receiver operating characteristic (ROC) 0.984, MCC 0.772 and kappa statistics 0.768 in comparison to other models whereas LibSVM showed the highest sensitivity 94.4% compared with others. Additionally, toxicity predictive models based on SingleCellcall DSSTox carcinogenicity database (AID1189) was developed which resulted in random forest model as the best model. The deployment of both RF predictive models on two unknown datasets resulted in 1317 compounds out of 1554 approved drugs and 2234 compounds out of 18,746 ChEMBL anti-malarial dataset as non-toxic and anti-mycobacterial compounds. Thus machine learning models present highly efficient methods to find out novel hit anti-mycobacterial compounds. We suggest that such machine learning techniques could be very useful to screen drug candidates not only for tuberculosis but also for other diseases.
      Keywords: machine learning; random forest; DT; SVM; support vector machine; J48; mycobacterium tuberculosis; drug discovery
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 248 - 263
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085410
      Issue No: Vol. 10, No. 3 (2017)
       
  • 3D-QSAR (CoMFA, CoMSIA) and molecular docking studies of natural flavonoid
           derivatives to explore structural requirements for MCF-7 cell line
           inhibition
    • Authors: Shravan Kumar Gunda, Manasa Reddy Gummi, Jaheer Mohmed, Ayub Shaik
      Pages: 264 - 285
      Abstract: In the present study, molecular modelling studies have been reported on a series of natural flavonoid derivatives to analyse structure activity relationship studies of MCF-7 inhibitors using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)-based QSAR methods. Eighty-four compounds were used as training set to establish the model and 20 compounds were used as external test set to validate these models. The generated models exhibited good statistical results such as q<SUP align="right">2</SUP>, r<SUP align="right">2</SUP>. CoMFA analysis yielded the q<SUP align="right">2</SUP> of 0.765 and r<SUP align="right">2</SUP> of 0.968 with five components. CoMSIA model generated using steric, electrostatic, hydrophobic, donor and acceptor fields with q<SUP align="right">2</SUP> value of 0.592 and r<SUP align="right">2</SUP> value of 0.932 with six components was found to be the optimal model among the various models generated. According to contour map results, we have recommended the critical sites for modification in structure which will be useful in designing potent compounds with improved activity.
      Keywords: flavonoids; MCF-7; CoMFA; comparative molecular field analysis; CoMSIA; comparative molecular similarity indices analysis; molecular docking
      Citation: International Journal of Computational Biology and Drug Design, Vol. 10, No. 3 (2017) pp. 264 - 285
      PubDate: 2017-07-25T23:20:50-05:00
      DOI: 10.1504/IJCBDD.2017.085411
      Issue No: Vol. 10, No. 3 (2017)
       
 
 
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