Open Babel: An open chemical toolbox

Binary Classification of Aqueous Solubility Using Support Vector Machines with Reduction and Recombination Feature Selection

(2011) Tiejun Cheng et al.   Journal of Chemical Information and Modeling

Pharmer: Efficient and Exact Pharmacophore Search

(2011) David Ryan Koes et al.   Journal of Chemical Information and Modeling

Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress

(2011) Alessio Andronico et al.   Journal of Chemical Information and Modeling

The SMARTCyp cytochrome P450 metabolism prediction server

(2010) Patrik Rydberg et al.   BIOINFORMATICS

Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

(2010) Paolo Tosco et al.   JOURNAL OF MOLECULAR MODELING

Molecular modeling of the human serotonin1Areceptor: role of membrane cholesterol in ligand binding of the receptor

(2010) Yamuna Devi Paila et al.   Molecular BioSystems

Frog2: Efficient 3D conformation ensemble generator for small compounds

(2010) M. A. Miteva et al.   NUCLEIC ACIDS RESEARCH

A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways

(2010) Izhar Wallach et al.   PLoS One

A Series of Natural Flavonoids as Thrombin Inhibitors: Structure-activity relationships

(2010) Li Liu et al.   THROMBOSIS RESEARCH

Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods

(2010) Christelle Reynès et al.   PLoS Computational Biology

ScafBank: a public comprehensive Scaffold database to support molecular hopping

(2009) Bi-bo Yan et al.   ACTA PHARMACOLOGICA SINICA

The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding

(2009) I. Wallach et al.   BIOINFORMATICS

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index

(2009) V. V. Mihaleva et al.   BIOINFORMATICS

Optical Structure Recognition Software To Recover Chemical Information: OSRA, An Open Source Solution

(2009) Igor V. Filippov et al.   Journal of Chemical Information and Modeling

Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs

(2009) Markus Krier et al.   Journal of Chemical Information and Modeling

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes

(2009) Roberto Esposito et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

(2009) O. Sperandio et al.   NUCLEIC ACIDS RESEARCH

A Large Scale Analysis of Information-Theoretic Network Complexity Measures Using Chemical Structures

(2009) Matthias Dehmer et al.   PLoS One

AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

(2008) Tania Pencheva et al.   BMC BIOINFORMATICS

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

(2008) David Lagorce et al.   BMC BIOINFORMATICS

DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0

(2008) Xiaohui Jiang et al.   Chemistry Central Journal

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Accurate and Interpretable Computational Modeling of Chemical Mutagenicity

(2008) James J. Langham et al.   Journal of Chemical Information and Modeling

Superimpose: a 3D structural superposition server

(2008) R. A. Bauer et al.   NUCLEIC ACIDS RESEARCH

SuperSite: dictionary of metabolite and drug binding sites in proteins

(2008) R. A. Bauer et al.   NUCLEIC ACIDS RESEARCH

SuperToxic: a comprehensive database of toxic compounds

(2008) U. Schmidt et al.   NUCLEIC ACIDS RESEARCH

A Gibbs free energy correlation for automated docking of carbohydrates

(2007) Anthony D. Hill et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY