An overview of recent molecular dynamics applications as medicinal chemistry tools for the undruggable site challenge-Reference-Cited by-同舟云学术

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An overview of recent molecular dynamics applications as medicinal chemistry tools for the undruggable site challenge

Published:2018 Issue:6 Volume:9 Page:920-936
ISSN:2040-2503
Container-title:MedChemComm
language:en
Short-container-title:Med. Chem. Commun.

Author:

Perricone Ugo¹²³⁴^ORCID,Gulotta Maria Rita¹²³⁴⁵^ORCID,Lombino Jessica¹²³⁴⁵^ORCID,Parrino Barbara⁵⁶⁷⁴^ORCID,Cascioferro Stella⁵⁶⁷⁴^ORCID,Diana Patrizia⁵⁶⁷⁴^ORCID,Cirrincione Girolamo⁵⁶⁷⁴^ORCID,Padova Alessandro¹²³⁴^ORCID

Affiliation:

1. Computational and Medicinal Chemistry Group

2. Fondazione Ri.MED

3. 90133 Palermo

4. Italy

5. Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche (STEBICEF)

6. Università degli Studi di Palermo

7. 90123 Palermo

Abstract

Molecular dynamics has been demonstrated to be crucial for unveiling otherwise hidden binding sites especially for the undruggable target challenge.

Publisher

Royal Society of Chemistry (RSC)

Subject

Pharmaceutical Science,Biochemistry,Drug Discovery,Molecular Medicine,Pharmacology,Organic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/MD/C8MD00166A

Reference157 articles.

1. Rational drug design

2. Antibody informatics for drug discovery

3. Binding Site Detection and Druggability Prediction of Protein Targets for Structure- Based Drug Design

4. Drug-like Density: A Method of Quantifying the “Bindability” of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank

5. Fragment screening to predict druggability (ligandability) and lead discovery success

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