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WIREs Comput Mol Sci
Impact Factor: 8.127

Chemoinformatics

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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 28 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
Qi Liu, Jing Yu, Aizong Shen, Sheng Qu, Guohui Chuai, Zhaoyi Yang, Yukang Gong, Dongyu Xue
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
N Arul Murugan, Jan Kihlberg, Rakesh N Veedu, Hadi Al Shamaileh, Murugesan Vanangamudi, Vigneshwaran Namasivayam, Vasanthanathan Poongavanam
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
Pedro J. Ballester, Florian D. Roessler, Antoniya Aleksandrova, Qurrat Ul Ain
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
David Wood, Richard A. Lewis
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
In silico applications of bioisosterism in contemporary medicinal chemistry practice

Advanced Review
George Papadatos, Nathan Brown
Published Online: May 10 2013
DOI:10.1002/wcms.1148

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular interaction fields in drug discovery: recent advances and future perspectives

Advanced Review
Anna Artese, Simon Cross, Giosuè Costa, Simona Distinto, Lucia Parrotta, Stefano Alcaro, Francesco Ortuso, Gabriele Cruciani
Published Online: May 03 2013
DOI:10.1002/wcms.1150

Abstract Full article on Wiley Online Library:   HTML | PDF
Automatic reaction mapping and reaction center detection

Advanced Review
William Lingran Chen, David Z. Chen, Keith T. Taylor
Published Online: Mar 06 2013
DOI:10.1002/wcms.1140

Abstract Full article on Wiley Online Library:   HTML | PDF
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance

Advanced Review
Jeremy G. Frey, Colin L. Bird
Published Online: Jan 08 2013
DOI:10.1002/wcms.1127

Abstract Full article on Wiley Online Library:   HTML | PDF
Generation of three‐dimensional pharmacophore models

Advanced Review
John H. Van Drie
Published Online: Nov 29 2012
DOI:10.1002/wcms.1129

Abstract Full article on Wiley Online Library:   HTML | PDF
Druggability predictions: methods, limitations, and applications

Overview
Xavier Barril
Published Online: Nov 29 2012
DOI:10.1002/wcms.1134

Abstract Full article on Wiley Online Library:   HTML | PDF
Shape‐based similarity searching in chemical databases

Advanced Review
Garrett M. Morris, Paul W. Finn
Published Online: Nov 12 2012
DOI:10.1002/wcms.1128

Abstract Full article on Wiley Online Library:   HTML | PDF
Automated systematic nomenclature generation for organic compounds

Overview
Antony John Williams, Andrey Yerin
Published Online: Sep 25 2012
DOI:10.1002/wcms.1118

Abstract Full article on Wiley Online Library:   HTML | PDF
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