publication venue for Efficient calculation of molecular properties from simulation using kernel molecular dynamics.. 48:1626-1637. 2008 Quantifying the relationships among drug classes.. 48:755-765. 2008 Scaffold topologies. 1. Exhaustive enumeration up to eight rings.. 48:1304-1310. 2008 Scaffold topologies. 2. Analysis of chemical databases.. 48:1311-1324. 2008 Ligand-based virtual screening by novelty detection with self-organizing maps.. 47:2044-2062. MTD-PLS: a PLS variant of the minimal topologic difference method. III. Mapping interactions between estradiol derivatives and the alpha estrogenic receptor.. 45:1275-1281. Rapid evaluation of synthetic and molecular complexity for in silico chemistry.. 45:1237-1243.
