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

Sergio Decherchi | Zendy; Giovanni Bottegoni | Zendy; Andrea Spitaleri | Zendy; Walter Rocchia | Zendy; Andrea Cavalli | Zendy

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

Author(s) -

Sergio Decherchi,

Giovanni Bottegoni,

Andrea Spitaleri,

Walter Rocchia,

Andrea Cavalli

Publication year - 2018

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.7b00680

Subject(s) - suite , computer science , drug discovery , acronym , task (project management) , process (computing) , molecular dynamics , software , computational biology , data science , bioinformatics , chemistry , programming language , biology , engineering , computational chemistry , archaeology , systems engineering , history , linguistics , philosophy

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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