Compilation, curation, digitization, and exploration of the phytochemical space of Indian
medicinal plants can expedite ongoing efforts toward natural product and traditional …

Computational de novo design of new drugs and materials requires rigorous and unbiased
exploration of chemical compound space. However, large uncharted territories persist due to …

Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA), a method to estimate
interaction free energies, has been increasingly used in the study of biomolecular …

Hydrofluorocarbons, currently used as refrigerants in air-conditioning systems, are potent
greenhouse gases, and their contribution to climate change is projected to increase. Future …

Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This
paper describes various approaches, starting with the so-called MEPTIC (Molecular …

Without foreknowledge of the complete drug target information, development of promising
and affordable approaches for effective treatment of human diseases is challenging. Here …

Scoring functions are important components in molecular docking for structure-based drug
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

We present SMILES-embeddings derived from the internal encoder state of a Transformer
[1] model trained to canonize SMILES as a Seq2Seq problem. Using a CharNN [2] …

Predicting accurate protein–ligand binding affinities is an important task in drug discovery
but remains a challenge even with computationally expensive biophysics-based energy …