ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines

(2015) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds and their interactions

(2014) D.-S. Cao et al.   BIOINFORMATICS

A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

(2014) Francois Berenger et al.   Journal of Cheminformatics

Proteochemometric modeling in a Bayesian framework

(2014) Isidro Cortes-Ciriano et al.   Journal of Cheminformatics

Large-scale prediction of human kinase–inhibitor interactions using protein sequences and molecular topological structures

(2013) Dong-Sheng Cao et al.   ANALYTICA CHIMICA ACTA

ChemoPy: freely available python package for computational biology and chemoinformatics

(2013) Dong-Sheng Cao et al.   BIOINFORMATICS

AllergenFP: allergenicity prediction by descriptor fingerprints

(2013) I. Dimitrov et al.   BIOINFORMATICS

PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics Studies

(2013) Dong-Sheng Cao et al.   Journal of Chemical Information and Modeling

Electrotopological State Atom (E-State) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment

(2012) Kunal Roy et al.   Current Computer-Aided Drug Design

Fingerprint design and engineering strategies: rationalizing and improving similarity search performance

(2012) Kathrin Heikamp et al.   Future Medicinal Chemistry

Study on human GPCR–inhibitor interactions by proteochemometric modeling

(2012) Jun Gao et al.   GENE

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

3D Molecular Descriptors Important for Clinical Success

(2012) David C. Kombo et al.   Journal of Chemical Information and Modeling

Computer-aided prediction of toxicity with substructure pattern and random forest

(2012) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

Predicting New Indications for Approved Drugs Using a Proteochemometric Method

(2012) Sivanesan Dakshanamurthy et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Atom Type Preferences, Structural Diversity, and Property Profiles of Known Drugs, Leads, and Nondrugs: A Comparative Assessment

(2011) Vellarkad N. Viswanadhan et al.   ACS Combinatorial Science

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

(2011) Georg Hinselmann et al.   Journal of Cheminformatics

Open Babel: An open chemical toolbox

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

Predictions of the ADMET Properties of Candidate Drug Molecules Utilizing Different QSAR/QSPR Modelling Approaches

(2010) Mahmud Tareq Hassan Khan   CURRENT DRUG METABOLISM

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

(2010) Stéphanie Pérot et al.   DRUG DISCOVERY TODAY

Advances in computational methods to predict the biological activity of compounds

(2010) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

(2010) Hanna Geppert et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Towards Proteome-Wide Interaction Models Using the Proteochemometrics Approach

(2010) Helena Strömbergsson et al.   Molecular Informatics

Predicting Drug-Target Interaction Networks Based on Functional Groups and Biological Features

(2010) Zhisong He et al.   PLoS One

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

(2010) Gerard J. P. van Westen et al.   MedChemComm

Prediction of acetylcholinesterase inhibitors and characterization of correlative molecular descriptors by machine learning methods

(2009) Wei Lv et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Drug Target Identification Using Side-Effect Similarity

(2008) M. Campillos et al.   SCIENCE