Improved atom equivalents method for converting density functional theory energies calculated on molecular mechanics structures to heats of formation

by Pablo Duchowicz, Eduardo A. Castro
Published 2005-12-01

Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

by Eduardo A. Castro, Pablo Duchowicz, Andrey A. Toropov
Published 2003-04-01