Bayesian molecular design with a chemical language model

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

(2016) Tomoyuki Miyao et al.   Journal of Chemical Information and Modeling

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Atom Environment Kernels on Molecules

(2014) Hiroshi Yamashita et al.   Journal of Chemical Information and Modeling

De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach

(2013) Kentaro Kawai et al.   Journal of Chemical Information and Modeling

COMPARISON AND ENUMERATION OF CHEMICAL GRAPHS

(2013) Tatsuya Akutsu et al.   Computational and Structural Biotechnology Journal

Open Babel: An open chemical toolbox

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

PhDD: A new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility

(2010) Qi Huang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Exhaustive Structure Generation for Inverse-QSPR/QSAR

(2010) Tomoyuki Miyao et al.   Molecular Informatics

De Novo Drug Design Using Multiobjective Evolutionary Graphs

(2009) Christos A. Nicolaou et al.   Journal of Chemical Information and Modeling

Grand challenges for cheminformatics

(2009) David J Wild   Journal of Cheminformatics

Molecule Kernels: A Descriptor- and Alignment-Free Quantitative Structure–Activity Relationship Approach

(2008) Johannes A. Mohr et al.   Journal of Chemical Information and Modeling

Fragment-Based de Novo Ligand Design by Multiobjective Evolutionary Optimization

(2008) Fabian Dey et al.   Journal of Chemical Information and Modeling