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Updated: Feb 15, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery
Sergio Decherchi1,2, Giovanni Bottegoni3, Andrea Spitaleri2,4
1Computational Sciences, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genova, Italy.
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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