Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites-Reference-Cited by-同舟云学术

Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites

Published:2021 Issue:4 Volume:23 Page:3123-3134
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Privat Cristian¹²³⁴^ORCID,Granadino-Roldán José M.⁵⁶⁷⁴^ORCID,Bonet Jordi¹²³⁴,Santos Tomas Maria⁸⁹³⁴^ORCID,Perez Juan J.¹⁰⁹³⁴^ORCID,Rubio-Martinez Jaime¹²³⁴^ORCID

Affiliation:

1. Departament de Ciència dels Materials i Química Física

2. Universitat de Barcelona (UB) and the Institut de Quimica Teorica i Computacional (IQTCUB)

3. 08028 Barcelona

4. Spain

5. Departamento de Química Física y Analítica, Facultad de Ciencias Experimentales

6. Universidad de Jaén

7. Jaén

8. Department of Architecture Technology

9. Universitat Politecnica de Catalunya

10. Deparment of Chemical Engineering

Abstract

Introducing many copies of a ligand to search binding sites: A new approach to speed up the fragment based drug discovery (FBDD) process.

Funder

Universidad de Jaén

Agencia de Innovación y Desarrollo de Andalucía

Agència de Gestió d’Ajuts Universitaris i de Recerca

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05471B

Reference68 articles.

1. Twenty years on: the impact of fragments on drug discovery

2. A bright future for fragment-based drug discovery: what does it hold?

3. A ‘Rule of Three’ for fragment-based lead discovery?

4. Concepts and Core Principles of Fragment-Based Drug Design

5. Fragment-Based Drug Discovery: Advancing Fragments in the Absence of Crystal Structures

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