Does ‘Big Data’ exist in medicinal chemistry, and if so, how can it be harnessed?

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model

(2016) Sergii Novotarskyi et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A renaissance of neural networks in drug discovery

(2016) Igor I. Baskin et al.   Expert Opinion on Drug Discovery

The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space

(2016) Christos A. Nicolaou et al.   Journal of Chemical Information and Modeling

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

(2016) Igor V. Tetko et al.   Journal of Cheminformatics

Computational Intelligence Modeling of the Macromolecules Release from PLGA Microspheres—Focus on Feature Selection

(2016) Hossam M. Zawbaa et al.   PLoS One

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

Target prediction utilising negative bioactivity data covering large chemical space

(2015) Lewis H. Mervin et al.   Journal of Cheminformatics

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Automated Recycling of Chemistry for Virtual Screening and Library Design

(2012) Mikko J. Vainio et al.   Journal of Chemical Information and Modeling

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry

(2012) Bernd Wellenzohn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data

(2011) Sorel Muresan et al.   DRUG DISCOVERY TODAY

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

(2009) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Searching Fragment Spaces with Feature Trees

(2009) Uta Lessel et al.   Journal of Chemical Information and Modeling

Calculation of lipophilicity for Pt(II) complexes: Experimental comparison of several methods

(2008) Igor V. Tetko et al.   JOURNAL OF INORGANIC BIOCHEMISTRY