molSimplify: A toolkit for automating discovery in inorganic chemistry

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data

(2016) Gunter Hermann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

(2015) Lora Mak et al.   Journal of Cheminformatics

Intermittent Plurisink Model and the Emergence of Complex Heterogeneity Patterns: A Simple Paradigm for Explaining Complexity in Soil Chemical Distributions

(2015) Miguel Ángel Martín et al.   Journal of Chemistry

Automated Design of Realistic Organometallic Molecules from Fragments

(2014) Marco Foscato et al.   Journal of Chemical Information and Modeling

Automated Building of Organometallic Complexes from 3D Fragments

(2014) Marco Foscato et al.   Journal of Chemical Information and Modeling

KNIME-CDK: Workflow-driven cheminformatics

(2013) Stephan Beisken et al.   BMC BIOINFORMATICS

DrugBank 4.0: shedding new light on drug metabolism

(2013) Vivian Law et al.   NUCLEIC ACIDS RESEARCH

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

The Catalyst Genome

(2012) Jens K. Nørskov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds

(2012) Yunhan Chu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

ChemmineR: a compound mining framework for R

(2008) Y. Cao et al.   BIOINFORMATICS

The effect of ultrasonic pre-treatment on the catalytic activity of lipases in aqueous and non-aqueous media

(2008) Shweta Shah et al.   Chemistry Central Journal

Molecular Design of Porphyrin-Based Nonlinear Optical Materials

(2008) Shahar Keinan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

cclib: A library for package-independent computational chemistry algorithms

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