In this paper, we introduce the BiKi Life Sciences suite. This software makes it easy for computational medicinal chemists to run ad hoc molecular dynamics protocols in a novel and task-oriented environment; as a notebook, BiKi (acronym of Binding Kinetics) keeps memory of any activity together with dependencies among them. It offers unique accelerated protein-ligand binding/unbinding methods and other useful tools to gain actionable knowledge from molecular dynamics simulations and to simplify the drug discovery process.
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery / S. Decherchi, G. Bottegoni, A. Spitaleri, W. Rocchia, A. Cavalli. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 58:2(2018), pp. 219-224. [10.1021/acs.jcim.7b00680]
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery
A. Spitaleri;
2018
Abstract
In this paper, we introduce the BiKi Life Sciences suite. This software makes it easy for computational medicinal chemists to run ad hoc molecular dynamics protocols in a novel and task-oriented environment; as a notebook, BiKi (acronym of Binding Kinetics) keeps memory of any activity together with dependencies among them. It offers unique accelerated protein-ligand binding/unbinding methods and other useful tools to gain actionable knowledge from molecular dynamics simulations and to simplify the drug discovery process.
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