ChEMBL database is the primary source of data for doing any large-scale analysis in early Drug Discovery. Accessing data from ChEMBL is often seamless, which I have been using for the last three years. But Sometimes, getting data from ChEMBL API is slow, and when you are still exploring what…

Atomic charges are one of the key parameters that you need to generate for modeling molecular systems. Atomic charges determine the overall electrostatic interaction and are key for modeling intermolecular interactions between protein/nucleic acid/ligand systems. In force fields, all the parameters are pre-computed except for atomic charges of organic drug-like…