Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization. - Kondratyev, Vladimir; Dryzhakov, Marian; Gimadiev, Timur; Slutskiy, Dmitriy (J. Cheminformatics, 2023)

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. - Gimadiev, Timur; Nugmanov, Ramil I.; Khakimova, Aigul; Fatykhova, Adeliya; Madzhidov, Timur I.; Sidorov, Pavel; Varnek, Alexandre (J. Chem. Inf. Model., 2022)

Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data. - Gimadiev, Timur; Nugmanov, Ramil I.; Batyrshin, Dinar; Madzhidov, Timur I.; Maeda, Satoshi; Sidorov, Pavel; Varnek, Alexandre (J. Chem. Inf. Model., 2021)

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. - Nugmanov, Ramil I.; Mukhametgaleev, Ravil N.; Akhmetshin, Tagir; Gimadiev, Timur; Afonina, Valentina A.; Madzhidov, Timur I.; Varnek, Alexandre (J. Chem. Inf. Model., 2019)

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. - Zankov, Dmitry V.; Madzhidov, Timur I.; Rakhimbekova, Asima I.; Gimadiev, Timur; Nugmanov, Ramil I.; Kazymova, Marina A.; Baskin, Igor I.; Varnek, Alexandre (J. Chem. Inf. Model., 2019)

Assessment of tautomer distribution using the condensed reaction graph approach. - Gimadiev, Timur; Madzhidov, Timur I.; Nugmanov, Ramil I.; Baskin, Igor I.; Antipin, Igor S.; Varnek, Alexandre (J. Comput. Aided Mol. Des., 2018)

Structure-reactivity modeling using mixture-based representation of chemical reactions. - Polishchuk, Pavel G.; Madzhidov, Timur I.; Gimadiev, Timur; Bodrov, Andrey; Nugmanov, Ramil I.; Varnek, Alexandre (J. Comput. Aided Mol. Des., 2017)