Dmitriy S. Chekmarev

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Iurii Sushko, Sergii Novotarskyi, Robert Körner et al. · Journal of Computer-Aided Molecular Design · 2011 · 654 citations · Full text

Engineering, Chemical Analysis, Qsar Modeling +26

New Predictive Models for Blood–Brain Barrier Permeability of Drug-like Molecules

Sandhya Kortagere, Dmitriy S. Chekmarev, William J. Welsh et al. · Pharmaceutical Research · 2008 · 103 citations · Full text

Engineering, Pharmacokinetic Modeling, Blood–brain Barrier +8

Long-Time Conformational Transitions of Alanine Dipeptide in Aqueous Solution:  Continuous and Discrete-State Kinetic Models

Dmitriy S. Chekmarev, T. Ishida, Ronald M. Levy · The Journal of Physical Chemistry B · 2004 · 88 citations

Shape Signatures: New Descriptors for Predicting Cardiotoxicity In Silico

Dmitriy S. Chekmarev, Vladyslav Kholodovych, Konstantin V. Balakin et al. · Chemical Research in Toxicology · 2008 · 66 citations · Full text

Prediction of Protein Loop Conformations Using the AGBNP Implicit Solvent Model and Torsion Angle Sampling

Anthony K. Felts, Emilio Gallicchio, Dmitriy S. Chekmarev et al. · Journal of Chemical Theory and Computation · 2008 · 63 citations · Full text

Biomolecular Structure Prediction, Molecular Biology, Protein Loop Conformations +16