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WIREs Comput Mol Sci
Impact Factor: 14.016

Chemoinformatics

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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 pK a 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
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
Paul W. Finn, Garrett M. Morris
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
Fragment library design considerations

Advanced Review
Susan M. Boyd, Andrew P. Turnbull, Björn Walse
Published Online: Jun 06 2012
DOI:10.1002/wcms.1098

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational methods for scaffold hopping

Advanced Review
Ansgar Schuffenhauer
Published Online: May 31 2012
DOI:10.1002/wcms.1106

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploring structure–activity data using the landscape paradigm

Overview
Rajarshi Guha
Published Online: Apr 24 2012
DOI:10.1002/wcms.1087

Abstract Full article on Wiley Online Library:   HTML | PDF
The enumeration of chemical space

Advanced Review
Jean‐Louis Reymond, Lars Ruddigkeit, Lorenz Blum, Ruud van Deursen
Published Online: Apr 18 2012
DOI:10.1002/wcms.1104

Abstract Full article on Wiley Online Library:   HTML | PDF
Hansch analysis 50 years on

Opinion
Yvonne Connolly Martin
Published Online: Apr 18 2012
DOI:10.1002/wcms.1096

Abstract Full article on Wiley Online Library:   HTML | PDF
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