BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery

Sergio Decherchi*, Giovanni Bottegoni, Andrea Spitaleri, Walter Rocchia, Andrea Cavalli

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)
257 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)219-224
Number of pages6
JournalJournal of Chemical Information and Modeling
Volume58
Issue number2
Early online date17 Jan 2018
DOIs
Publication statusPublished - 26 Feb 2018

Bibliographical note

ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications
  • Library and Information Sciences

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