Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules

(2016) Shunichi Takeda et al.   Journal of Chemical Information and Modeling

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

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

Ring system-based chemical graph generation for de novo molecular design

(2016) Tomoyuki Miyao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses

(2014) Hiromasa Kaneko 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

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Inferring a graph from path frequency

(2012) Tatsuya Akutsu et al.   DISCRETE APPLIED MATHEMATICS

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

LIBSVM

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

The One-Class Classification Approach to Data Description and to Models Applicability Domain

(2010) Igor I. Baskin et al.   Molecular Informatics

Exhaustive Structure Generation for Inverse-QSPR/QSAR

(2010) Tomoyuki Miyao et al.   Molecular Informatics

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY