Concepedia

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Isidro Cortés‐Ciriano, Qurrat Ul Ain, Vigneshwari Subramanian, Eelke B. Lenselink, Oscar Méndez‐Lucio, Adriaan P. IJzerman, Gerd Wohlfahrt, Peteris Prūsis, Thérèse E. Malliavin, Gerard J. P. van Westen,

MedChemComm · 2014 · 124 citations · 158 references

DOIFull text

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Concepts

Abstract

Proteochemometric (PCM) modelling is a computational method to model the bioactivity of multiple ligands against multiple related protein targets simultaneously.

References

158

A Fast Learning Algorithm for Deep Belief Nets

Geoffrey E. Hinton, Simon Osindero, Yee‐Whye Teh · Neural Computation · 2006 · 16.4K citations

, , +16

Fast, scalable generation of high‐quality protein multiple sequence alignments using Clustal Omega

Fabian Sievers, Andreas Wilm, David Dineen et al. · Molecular Systems Biology · 2011 · 16.2K citations · Full text

, , +7

Open Babel: An open chemical toolbox

Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics · 2011 · 11.1K citations · Full text

, , +9

The Cancer Cell Line Encyclopedia enables predictive modelling of anticancer drug sensitivity

Jordi Barretina, Giordano Caponigro, Nicolas Stransky et al. · Nature · 2012 · 8.5K citations

, , +15

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

, , +15