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

Research output: Contribution to journalArticle

Standard

BiKi Life Sciences : A New Suite for Molecular Dynamics and Related Methods in Drug Discovery. / Decherchi, Sergio; Bottegoni, Giovanni; Spitaleri, Andrea; Rocchia, Walter; Cavalli, Andrea.

In: Journal of Chemical Information and Modeling, Vol. 58, No. 2, 26.02.2018, p. 219-224.

Research output: Contribution to journalArticle

Harvard

APA

Vancouver

Author

Decherchi, Sergio ; Bottegoni, Giovanni ; Spitaleri, Andrea ; Rocchia, Walter ; Cavalli, Andrea. / BiKi Life Sciences : A New Suite for Molecular Dynamics and Related Methods in Drug Discovery. In: Journal of Chemical Information and Modeling. 2018 ; Vol. 58, No. 2. pp. 219-224.

Bibtex

@article{af435307b37f4ea5949712bb5cbb2faa,
title = "BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery",
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.",
author = "Sergio Decherchi and Giovanni Bottegoni and Andrea Spitaleri and Walter Rocchia and Andrea Cavalli",
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.",
year = "2018",
month = "2",
day = "26",
doi = "10.1021/acs.jcim.7b00680",
language = "English",
volume = "58",
pages = "219--224",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - BiKi Life Sciences

T2 - A New Suite for Molecular Dynamics and Related Methods in Drug Discovery

AU - Decherchi, Sergio

AU - Bottegoni, Giovanni

AU - Spitaleri, Andrea

AU - Rocchia, Walter

AU - Cavalli, Andrea

N1 - 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.

PY - 2018/2/26

Y1 - 2018/2/26

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85042674982&partnerID=8YFLogxK

U2 - 10.1021/acs.jcim.7b00680

DO - 10.1021/acs.jcim.7b00680

M3 - Article

C2 - 29338240

AN - SCOPUS:85042674982

VL - 58

SP - 219

EP - 224

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 2

ER -