Transformer-CNN: Swiss knife for QSAR modeling and interpretation

by Pavel Karpov, Guillaume Godin, Igor V. Tetko
Published 2020-03-01

State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis

by Igor V. Tetko, Pavel Karpov, Ruud Van Deursen, Guillaume Godin
Published 2020-11-01

Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations

by Shohei Yamamoto, Ryosuke Saito, Shunya Nakamura, Haruki Sogawa, Pavel Karpov, Sergey Shulga, Yaroslav Blume, Noriyuki Kurita
Published 2020-11-01

Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR <i>Acinetobacter Bauma...

by Ivan V. Semenyuta, Maria M. Trush, Vasyl V. Kovalishyn, Sergiy P. Rogalsky, Diana M. Hodyna, Pavel Karpov, Zhonghua Xia, Igor V. Tetko, Larisa O. Metelytsia
Published 2021-01-01

Prokineticin Receptor-1 Signaling Inhibits Dose- and Time-Dependent Anthracycline-Induced Cardiovascular Toxicity Via Myocardial and Vascular Protection

by Adeline Gasser, PhD, Yu-Wen Chen, MD, PhD, Anais Audebrand, MSci, Ayhan Daglayan, MSci, Marine Charavin, PhD, Brigitte Escoubet, MD, PhD, Pavel Karpov, PhD, Igor Tetko, PhD, Michael W.Y. Chan, PhD, Daniela Cardinale, MD, PhD, Laurent Désaubry, PhD, Canan G. Nebigil, PharmD, PhD
Published 2019-09-01