This repository contains a tutorial for using AutoDock Vina to dock Purpurogalline to a zinc-dependent beta-lactamase, along with a reference compound. The tutorial guides users through installation, ...

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Both programs were used to rank the members of two chemical libraries, each containing experimentally verified binders to HIV protease. In the case of the NCI Diversity Set II, both AutoDock 4 and ...

Abstract: The article describes a strategy of ligands prediction for TRPM8, where a deep neural network is used to screen out ligands and reduce the list of candidate ligands, the remaining ones are ...

Abstract: AutoDock Vina and its derivatives have established themselves as a prevailing pipeline for virtual screening in contemporary drug discovery. Our Vina-GPU method leverages the parallel ...

Compounds containing boron atoms play increasingly important roles in the therapy and diagnosis of various diseases, particularly cancer. However, computational drug design of boron-containing ...