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WIREs Comput Mol Sci
Impact Factor: 16.778

Chemoinformatics

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Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Focus Article
Yufeng J. Tseng, Joseph Sun, Hsin Liu, Bo‐Han Su, Alex Renn
Published Online: Apr 30 2020
DOI:10.1002/wcms.1479

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions for structure‐based virtual screening

Advanced Review
Pedro J. Ballester, Gang Lu, Kam‐Heung Sze, Hongjian Li
Published Online: Apr 22 2020
DOI:10.1002/wcms.1478

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

Advanced Review
Jennifer Hemmerich, Gerhard F. Ecker
Published Online: Mar 31 2020
DOI:10.1002/wcms.1475

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantitative structure–activity relationship methods in the discovery and development of antibacterials

Focus Article
Pedro Alemán‐López, Gerardo Antón‐Fos, María Teresa Pérez‐Gracia, Antonio Falcó, Jose Ignacio Bueso‐Bordils, Beatriz Suay‐Garcia
Published Online: Mar 18 2020
DOI:10.1002/wcms.1472

Abstract Full article on Wiley Online Library:   HTML | PDF
Next generation 3D pharmacophore modeling

Advanced Review
David Schaller, Dora Šribar, Theresa Noonan, Lihua Deng, Trung Ngoc Nguyen, Szymon Pach, David Machalz, Marcel Bermudez, Gerhard Wolber
Published Online: Feb 26 2020
DOI:10.1002/wcms.1468

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions for structure‐based drug lead optimization

Advanced Review
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Feb 05 2020
DOI:10.1002/wcms.1465

Abstract Full article on Wiley Online Library:   HTML | PDF
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Software Focus
Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava U. Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann
Published Online: Jan 30 2020
DOI:10.1002/wcms.1458

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning and artificial neural network accelerated computational discoveries in materials science

Overview
Yang Hong, Bo Hou, Hengle Jiang, Jingchao Zhang
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450

Abstract Full article on Wiley Online Library:   HTML | PDF
Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Opinion
Heather J. Kulik
Published Online: Aug 02 2019
DOI:10.1002/wcms.1439

Abstract Full article on Wiley Online Library:   HTML | PDF
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Advanced Review
Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou
Published Online: Jun 27 2019
DOI:10.1002/wcms.1429

Abstract Full article on Wiley Online Library:   HTML | PDF
Formatting biological big data for modern machine learning in drug discovery

Advanced Review
Miquel Duran‐Frigola, Adrià Fernández‐Torras, Martino Bertoni, Patrick Aloy
Published Online: Dec 27 2018
DOI:10.1002/wcms.1408

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances and challenges in deep generative models for de novo molecule generation

Opinion
Dongyu Xue, Yukang Gong, Zhaoyi Yang, Guohui Chuai, Sheng Qu, Aizong Shen, Jing Yu, Qi Liu
Published Online: Oct 19 2018
DOI:10.1002/wcms.1395

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: comprehensive benchmarking of multi‐label classification methods applied to chemical toxicity data

Advanced Review
Arwa B. Raies, Vladimir B. Bajic
Published Online: Dec 04 2017
DOI:10.1002/wcms.1352

Abstract Full article on Wiley Online Library:   HTML | PDF
Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design

Overview
Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan
Published Online: Aug 30 2017
DOI:10.1002/wcms.1328

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐CYP450‐mediated drug metabolism

Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico toxicology: computational methods for the prediction of chemical toxicity

Advanced Review
Arwa B. Raies, Vladimir B. Bajic
Published Online: Jan 06 2016
DOI:10.1002/wcms.1240

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling of ribonucleic acid–ligand interactions

Advanced Review
Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson, Janusz M. Bujnicki
Published Online: Sep 14 2015
DOI:10.1002/wcms.1226

Abstract Full article on Wiley Online Library:   HTML | PDF
Communications on quantum similarity (4): collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra

Advanced Review
Ramon Carbó‐Dorca, Diego Barragán
Published Online: Aug 28 2015
DOI:10.1002/wcms.1223

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening

Advanced Review
Qurrat Ul Ain, Antoniya Aleksandrova, Florian D. Roessler, Pedro J. Ballester
Published Online: Aug 28 2015
DOI:10.1002/wcms.1225

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational estimation of pKa values

Overview
Paul G. Seybold, George C. Shields
Published Online: Mar 24 2015
DOI:10.1002/wcms.1218

Abstract Full article on Wiley Online Library:   HTML | PDF
The topology of fullerenes

Focus Article
Peter Schwerdtfeger, Lukas N Wirz, James Avery
Published Online: Oct 27 2014
DOI:10.1002/wcms.1207

Abstract Full article on Wiley Online Library:   HTML | PDF
Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level

Advanced Review
Therese Inhester, Matthias Rarey
Published Online: Jul 21 2014
DOI:10.1002/wcms.1192

Abstract Full article on Wiley Online Library:   HTML | PDF
Modern 2D QSAR for drug discovery

Advanced Review
Richard A. Lewis, David Wood
Published Online: Apr 25 2014
DOI:10.1002/wcms.1187

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning methods in chemoinformatics

Advanced Review
John B. O. Mitchell
Published Online: Feb 24 2014
DOI:10.1002/wcms.1183

Abstract Full article on Wiley Online Library:   HTML | PDF
Chemoinformatics applications of cluster analysis

Advanced Review
John David MacCuish, Norah Elizabeth MacCuish
Published Online: May 20 2013
DOI:10.1002/wcms.1152

Abstract Full article on Wiley Online Library:   HTML | PDF
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