Transformer-CNN: Swiss knife for QSAR modeling and interpretation

Identifying Structure–Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism

(2019) Shuangjia Zheng et al.   Journal of Chemical Information and Modeling

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

(2019) Philippe Schwaller et al.   ACS Central Science

Focused Library Generator: case of Mdmx inhibitors

(2019) Zhonghua Xia et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

A Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space

(2018) Sergey Sosnin et al.   Journal of Chemical Information and Modeling

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

(2017) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Generative Recurrent Networks for De Novo Drug Design

(2017) Anvita Gupta et al.   Molecular Informatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Mutagenic and carcinogenic structural alerts and their mechanisms of action

(2016) Alja Plošnik et al.   Arhiv za Higijenu Rada i Toksikologiju-Archives of Industrial Hygiene and Toxicology

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

Identifying potential endocrine disruptors among industrial chemicals and their metabolites – development and evaluation of in silico tools

(2015) Aleksandra Rybacka et al.   CHEMOSPHERE

Choosing Feature Selection and Learning Algorithms in QSAR

(2014) Martin Eklund 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

Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)

(2013) Susann Vorberg et al.   Molecular Informatics

InChI - the worldwide chemical structure identifier standard

(2013) Stephen Heller et al.   Journal of Cheminformatics

PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables

(2012) Stefan Brandmaier et al.   Journal of Chemical Information and Modeling

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

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

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

(2010) Iurii Sushko et al.   Journal of Chemical Information and Modeling