AI-Driven Synthetic Route Design Incorporated with Retrosynthesis Knowledge

Chemist Ex Machina: Advanced Synthesis Planning by Computers

(2021) Karol Molga et al.   ACCOUNTS OF CHEMICAL RESEARCH

kGCN: a graph-based deep learning framework for chemical structures

(2020) Ryosuke Kojima et al.   Journal of Cheminformatics

Design, synthesis and biological evaluation of potent EGFR kinase inhibitors against 19D/T790M/C797S mutation

(2020) Zhicheng Su et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Facile Synthesis of Kwakhurin, a Marker Compound of Pueraria mirifica and Its Quantitative NMR Analysis for Standardization as a Reagent

(2020) Genichiro Tsuji et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Endeavors towards transformation of M. tuberculosis thymidylate kinase (MtbTMPK) inhibitors into potential antimycobacterial agents

(2020) Yanlin Jian et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Design, synthesis, and electrophysiological evaluation of NS6740 derivatives: Exploration of the structure-activity relationship for alpha7 nicotinic acetylcholine receptor silent activation

(2020) Maria Chiara Pismataro et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Phthalazinone Derivatives as Novel Hepatitis B Virus Capsid Inhibitors

(2020) Wuhong Chen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Antiproliferative Flavanoid Dimers Isolated from Brazilian Red Propolis

(2020) Thais P. Banzato et al.   JOURNAL OF NATURAL PRODUCTS

Molecular Machine Learning: The Future of Synthetic Chemistry?

(2020) Philipp M. Pflüger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration

(2020) Ryosuke Shibukawa et al.   Journal of Cheminformatics

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

(2020) Samuel Genheden et al.   Journal of Cheminformatics

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

(2019) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Learning Retrosynthetic Planning through Simulated Experience

(2019) John S. Schreck et al.   ACS Central Science

A robotic platform for flow synthesis of organic compounds informed by AI planning

(2019) Connor W. Coley et al.   SCIENCE

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

(2019) Philippe Schwaller et al.   ACS Central Science

Synthetic organic chemistry driven by artificial intelligence

(2019) A. Filipa de Almeida et al.   Nature Reviews Chemistry

Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning

(2019) Tomasz Badowski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks

(2019) Shoichi Ishida et al.   Journal of Chemical Information and Modeling

Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses

(2019) Ewa P. Gajewska et al.   Chem

Machine Learning in Computer-Aided Synthesis Planning

(2018) Connor W. Coley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Opportunities and obstacles for deep learning in biology and medicine

(2018) Travers Ching et al.   Journal of the Royal Society Interface

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

(2018) Tomasz Klucznik et al.   Chem

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Deep learning

(2015) Yann LeCun et al.   NATURE

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

(2012) Mikołaj Kowalik et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Survey of Monte Carlo Tree Search Methods

(2012) Cameron B. Browne et al.   IEEE Transactions on Computational Intelligence and AI in Games

Medicinal chemistry for 2020

(2011) Seetharama D Satyanarayanajois et al.   Future Medicinal Chemistry

Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation

(2009) James Law et al.   Journal of Chemical Information and Modeling