Chemoinformatics and Molecular Descriptors
Chandrashekar Karunakaran, Anagha Shamsundar Setlur, Vidya Niranjan · 2025
Chemo-informatics, merging chemistry and informatics, explores chemical space for drug discovery and materials science. Central to this field are molecular descriptors, encoding compounds' structural and physicochemical properties computationally. Chemo-informatics uses tools to analyse chemical data, integrating computer science, statistics, and chemistry, driving decision-making in drug design and materials science. Molecular descriptors are vital in drug discovery, from compound selection to toxicity prediction. Traditional descriptors offer insights into drug-likeness, while advanced descriptors provide detailed spatial and electronic information. Machine learning uses these descriptors for predictive models. Chemo-informatics also guides designing functional materials and accelerates virtual screening. Future directions include AI and high-throughput experiments.