Research field (4)：
Synthetic organic chemistry
, Intelligent informatics
, Pharmaceuticals - chemistry and drug development
, Structural/physical organic chemistry
Research keywords (6)：
Organic catalysis
, Artificial Intelligence
, Organic chemistry
, Machine Learning
, Drug Design
, Chemoinformatics
Research theme for competitive and other funds (5)：
2023 - 2026 Guided exploration of gigantic chemical space by machine learning
2023 - 2026 Creation of gigantic chemical space science: Establishment of scientific principles for finding useful compounds from hundreds of millions of unknown compounds
2023 - 2025 Stereo-sensitive molecular descriptors for machine learning approach to design of asymmetric catalysts
2021 - 2024 不溶性有機化合物の自在化学変換を可能とする革新的メカノケミカル合成
2021 - 2024 Rationally designed catalysis for the enantioselective activation of alkenes
Papers (16)：
Pavel Sidorov, Nobuya Tsuji. A Primer on 2D Descriptors in Selectivity Modeling for Asymmetric Catalysis. Chemistry - A European Journal. 2024
Dmitry Zankov, Timur Madzhidov, Pavel Polishchuk, Pavel Sidorov, Alexandre Varnek. Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. Journal of Chemical Information and Modeling. 2023
Nobuya Tsuji, Pavel Sidorov, Chendan Zhu, Yuuya Nagata, Timur Gimadiev, Alexandre Varnek, Benjamin List. Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors**. Angewandte Chemie International Edition. 2023. 62. 11
Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek. CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. Journal of Chemical Information and Modeling. 2021
Arkadii Lin, Natalia Dyubankova, Timur I. Madzhidov, Ramil I. Nugmanov, Jonas Verhoeven, Timur R. Gimadiev, Valentina A. Afonina, Zarina Ibragimova, Assima Rakhimbekova, Pavel Sidorov, et al. Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies. Molecular Informatics. 2021
Discovery of novel chemical reactions by Deep Generative Recurrent Neural Network
(3rd ICReDD International symposium)
Discovery of novel chemical reactions by Deep Generative Recurrent Neural Network
(Joint Symposium of School of Science & WPI-ICReDD in Hokkaido University 2020)
AntiMalarial Mode of Action Database: Data Selection, Verification and Chemical Space Analysis
(Kazan Summer School on Chemoinformatics 2019)
Visualization and analysis of the chemical space of antimalarial compounds
(21st EuroQSAR Symposium 2016)
Chemical reactions visualization: do outliers make any sense?
(Strasbourg Summer School in Chemoinformatics 2016 2016)
