About the Research
In silico design of new molecules, materials and reactions
My research was focused on exploration and analysis of chemical space, as well as Quantitative Structure-Property Relationships modeling, from redox properties to the biological activity of antimalarial drugs or pairs of anti-cancer drugs. Now, in addition to QSPR modeling of reaction parameters, I study approaches for generation of novel compounds and reactions by Deep neural networks.
See my CV.
Representative Research Achievements
- Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds
P. Sidorov, H. Gaspar, G. Marcou, A. Varnek, D. Horvath, J. Comp.Aid. Mol. Des., 2015, 29, 1087-1108
- AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis
P. Sidorov, E. Davioud‐Charvet, G. Marcou, D. Horvath, A. Varnek, Mol. Inf., 2018, 9-10, 1800021
- Electrochemical Properties of Substituted 2‐Methyl‐1, 4‐Naphthoquinones: Redox Behavior Predictions
M. Elhabiri, P. Sidorov, E. Cesar‐Rodo, G. Marcou, D.A. Lanfranchi, E. Davioud‐Charvet, D. Horvath, A. Varnek, Chem. Eur. J., 2015, 21, 3415-3424
- Predicting synergism of cancer drug combinations using NCI-ALMANAC data
P. Sidorov, S. Naulaerts, J. Ariey-Bonnet, E. Pasquier, P. Ballester, Front. In Chem., 2019, 7, 509
- Classical scoring functions for docking are unable to exploit large volumes of structural and interaction data
H. Li, J. Peng, P. Sidorov, Y. Leung, K.-S. Leung, M.-H. Wong, G. Lu, P. Ballester, Bioinformatics, 2019, 35, 3989-3995