Related Experiment Video
Updated: Jul 23, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
The Hitchhiker's Guide to Deep Learning Driven Generative Chemistry
Yan Ivanenkov1, Bogdan Zagribelnyy2, Alex Malyshev1
1Insilico Medicine Hong Kong Ltd., Science Park East Avenue, Hong Kong Science Park, Pak Shek Kok, Hong Kong.
Abstract:
This microperspective covers the most recent research outcomes of artificial intelligence (AI) generated molecular structures from the point of view of the medicinal chemist. The main focus is on studies that include synthesis and experimental in vitro validation in biochemical assays of the generated molecular structures, where we analyze the reported structures' relevance in modern medicinal chemistry and their novelty. The authors believe that this review would be appreciated by medicinal chemistry and AI-driven drug design (AIDD) communities and can be adopted as a comprehensive approach for qualifying different research outcomes in AIDD.
Related Concept Videos
Predicting Molecular Geometry
Ziegler–Natta Chain-Growth Polymerization: Overview
Predicting Reaction Outcomes
The Small x Assumption
Inductive Effects on Chemical Shift: Overview
Non-equilibrium in the Cell

