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- Cover Picture: (Mol. Inf. 6/2022)
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Abstract: Molecular Informatics, Volume 41, Issue 6, June 2022.
PubDate: 2022-06-08T05:38:25-07:00
DOI: 10.1002/minf.202280601
Issue No: Vol. 41, No. 6 (2022)
- Using Active Learning to Develop Machine Learning Models for Reaction
Yield Prediction-
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Authors:
Simon Viet Johansson; Hampus Gummesson Svensson,
Esben Bjerrum,
Alexander Schliep,
Morteza Haghir Chehreghani,
Christian Tyrchan,
Ola Engkvist
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-06-22T07:13:16-07:00
DOI: 10.1002/minf.202200043
- Identifying Chirality in Line Drawings of Molecules Using Imbalanced
Dataset Sampler for a Multilabel Classification Task-
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Authors:
Yong En Kok; Simon Woodward,
Ender Özcan,
Mercedes Torres Torres
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-06-06T07:09:07-07:00
DOI: 10.1002/minf.202200068
- Translating from proteins to ribonucleic acids for ligand‐binding
site detection-
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Authors:
Lukas Möller; Lorenzo Guerci,
Clemens Isert,
Kenneth Atz,
Gisbert Schneider
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-05-16T07:26:04-07:00
DOI: 10.1002/minf.202200059
- Investigation of the potential of bile acid methyl esters as inhibitors of
aldo‐keto reductase 1C2: insight from molecular docking, virtual
screening, experimental assays and molecular dynamics-
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Authors:
Maja Marinović; Edward Petri,
Ljubica Grbović,
Bojana Vasiljević,
Suzana Jovanović-Šanta,
Sofija Bekić,
Andjelka Ćelić
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-04-07T07:29:51-07:00
DOI: 10.1002/minf.202100256
- DeepBBBP: High accuracy Blood‐Brain‐Barrier Permeability Prediction
with a Mixed Deep Learning Model-
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Authors:
Sheryl Parakkal; Riya Datta,
Dibyendu Das
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-04-07T07:29:49-07:00
DOI: 10.1002/minf.202100315
- QSPR Modelling of The Solubility of Drug and Drug‐Like Compounds in
Supercritical Carbon Dioxide-
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Authors:
Imane Euldji; Cherif SI-MOUSSA,
Mabrouk HAMADACHE,
Othmane BENKORTBI
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-04-03T07:18:03-07:00
DOI: 10.1002/minf.202200026
- Identification of Trovafloxacin, Ozanimod, and Ozenoxacin as potent
c‐Myc G‐quadruplex stabilizers to suppress c‐Myc transcription and
myeloma growth-
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Authors:
Jinyuan Zhang; Tao Wang,
Xiaoju Geng,
Linlin Liu,
Jian Gao
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-03-30T07:13:09-07:00
DOI: 10.1002/minf.202200011
- Drug Repurposing for Newly Emerged Diseases via Network‐Based Inference
on A Gene‐Disease‐Drug Network-
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Authors:
li qin; jiye wang,
Zengrui Wu,
Weihua Li,
Guixia Liu,
Yun Tang
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-03-25T08:46:53-07:00
DOI: 10.1002/minf.202200001
- Chemical reactions mining
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Authors:
Timur I. Madzhidov; Alexandre Varnek
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-03-25T08:22:43-07:00
DOI: 10.1002/minf.202200044
- MFPS_CNN: Multi‐filter pattern scanning from position‐specific scoring
matrix with convolutional neural network for efficient prediction of ion
transporters-
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Authors:
Trinh-Trung-Duong Nguyen; Quang Thai Ho,
Yu-Chun Tarn,
Yu-Yien Ou
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-03-23T08:08:24-07:00
DOI: 10.1002/minf.202100271
- A Descriptor set for Quantitative Structure‐Property Relationship
Prediction in Biologics-
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Authors:
Kannan Sankar; Kyle Trainor,
Levi Blazer,
Jarrett Adams,
Sachdev Sidhu,
Tyler Day,
Elizabeth Meiering,
Johannes Maier
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-03-11T07:17:58-08:00
DOI: 10.1002/minf.202100240
- Discovery of Potent and Isoform‐Selective Histone Deacetylase Inhibitors
Using Structure‐Based Virtual Screening and Biological Evaluation-
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Authors:
Zhe Peng; Quanfeng Zhao,
Xiaoyan Tian,
Tiantian Lei,
Rongfeng Xiang,
Lin Chen,
Yang Yang
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-02-27T07:29:30-08:00
DOI: 10.1002/minf.202100295
- Multi‐targeted drug repurposing approach for breast cancer via
integrated functional network analysis-
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Authors:
Thirukumaran Kandasamy; Plaboni Sen,
Siddhartha Ghosh
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-02-23T07:13:03-08:00
DOI: 10.1002/minf.202100300
- Benchmarking Accuracy and Generalizability of Four Graph Neural Networks
Using Large In Vitro ADME Datasets from Different Chemical Spaces-
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Authors:
Fabio Broccatelli; Richard Trager,
Michael Reutlinger,
George Karypis,
Mufei Li
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-02-14T01:05:10-08:00
DOI: 10.1002/minf.202100321
- Data Mining Meets Machine Learning: A Novel ANN‐based Multi‐Body
Interaction Docking Scoring Function (MBI‐Score) based on Utilizing
Frequent Geometric and Chemical Patterns of Interfacial Atoms in Native
Protein‐Ligand Complexes-
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Authors:
Raed Khashan; Alexander Tropsha,
Weifan Zheng
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-02-09T06:58:59-08:00
DOI: 10.1002/minf.202100248
- Prediction of the chemical context for Buchwald‐Hartwig coupling
reactions-
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Authors:
Samuel Genheden; Agnes Mårdh,
Gustav Lahti,
Ola Engkvist,
Simon Olsson,
Thierry Kogej
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-02-05T01:27:47-08:00
DOI: 10.1002/minf.202100294
- Development and evaluation of peptidomimetic compounds against
SARS‐CoV‐2 spike protein: an in silico and in vitro study-
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Authors:
Omid Zarei; Hannah Kleine-Weber,
Markus Hoffmann,
Maryam Hamzeh-Mivehroud
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-23T11:04:50-08:00
DOI: 10.1002/minf.202100231
- New QSPRs for Liquid Heat Capacity
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Authors:
Joseph Bloxham; Daniel Hill,
Neil Giles,
Thomas Knotts,
W. Wilding
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-23T07:24:14-08:00
DOI: 10.1002/minf.202100255
- Virtual Screening Inhibitors of Ubiquitin‐specific Protease 7 combining
Pharmacophore Modeling and Molecular Docking-
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Authors:
Ximing XU; Siyu Zhang,
Yifan Wang,
Guangjian Zhao,
Yujie Sun,
Juan Wang,
Lu Liu,
Fang Liu,
Peng Wang,
Jinbo Yang
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-17T12:55:35-08:00
DOI: 10.1002/minf.202100273
- Antibacterial Activity Prediction of Plant Secondary Metabolites Based on
a Combined Approach of Graph Clustering and Deep Neural Network-
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Authors:
Mohammad Bozlul Karim; Shigehiko Kanaya,
Md. Altaf-Ul-Amin
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-10T11:49:47-08:00
DOI: 10.1002/minf.202100247
- Technique of Augmenting Molecular Graph Data by Perturbating Hidden
Features-
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Authors:
Takahiro Inoue; Kenichi Tanaka,
Kimito Funatsu
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-09T07:33:05-08:00
DOI: 10.1002/minf.202100267
- Metabolovigilance: Associating Drug Metabolites with Adverse Drug
Reactions-
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Authors:
Henry Tan; Scott Reed
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-06T10:11:38-08:00
DOI: 10.1002/minf.202100261
- An AI‐based prediction model for drug‐drug interactions in
osteoporosis and Paget’s diseases from SMILES-
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Authors:
Truong Nguyen Khanh Hung; Nguyen Quoc Khanh Le,
Ngoc Hoang Le,
Le Van Tuan,
Thuan Phuoc Nguyen,
Cao Thi,
Jiunn-Horng Kang
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-05T07:29:02-08:00
DOI: 10.1002/minf.202100264
- Exploration of the chemical space of DNA‐encoded libraries
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Authors:
Regina PIKALYOVA; Yuliana Zabolotna,
Dmitriy Volochnyuk,
Dragos Horvath,
Marcous Gilles,
Alexandre Varnek
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2022-01-03T07:18:47-08:00
DOI: 10.1002/minf.202100289
- Pharmacophore‐guided Virtual Screening to Identify New β3‐Adrenergic
Receptor Agonists-
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Authors:
Navista Sri Octa Ujiantari; Seungmin Ham,
Chisae Nagiri,
Wataru Shihoya,
Osamu Nureki,
Dana Hutchinson,
Daniela Schuster
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2021-12-28T11:13:21-08:00
DOI: 10.1002/minf.202100223
- Chemical reactivity prediction: current methods and different application
areas-
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Authors:
Peter Ertl; Gregori Gerebtzoff,
Richard A. Lewis,
Hagen Muenkler,
Nadine Schneider,
Finton Sirockin,
Nikolaus Stiefl,
Paolo Tosco
Abstract: Molecular Informatics, Accepted Article.
PubDate: 2021-12-28T07:18:21-08:00
DOI: 10.1002/minf.202100277
- Chemoinformatic Characterization of Synthetic Screening Libraries Focused
on Epigenetic Targets-
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Authors:
E. Alexis Flores‐Padilla; K. Eurídice Juárez‐Mercado,
José J. Naveja,
Taewon D. Kim,
Ramón Alain Miranda‐Quintana,
José L. Medina‐Franco
Abstract: Molecular Informatics, EarlyView.
PubDate: 2021-12-20T08:29:47-08:00
DOI: 10.1002/minf.202100285
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