Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy-Reference-Cited by-同舟云学术

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Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy

Published:2021-06-28 Issue:8 Volume:35 Page:871-882
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Teixeira Olivia^ORCID,Lacerda Pedro^ORCID,Froes Thamires Quadros^ORCID,Nonato Maria Cristina^ORCID,Castilho Marcelo Santos^ORCID

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Fundação de Amparo à Pesquisa do Estado de São Paulo

fundação de amparo à pesquisa do estado da bahia

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

https://link.springer.com/content/pdf/10.1007/s10822-021-00403-8.pdf

Reference69 articles.

1. Owens J (2007) Determining druggability. Nat Rev Drug Discov 6:187–187. https://doi.org/10.1038/nrd2275

2. Agoni C, Olotu FA, Ramharack P, Soliman ME (2020) Druggability and drug-likeness concepts in drug design are: biomodelling and predictive tools having their say ? J Mol Model. https://doi.org/10.1007/s00894-020-04385-6

3. Schmidtke P, Barril X (2010) Understanding and predicting druggability. A high-throughput method for detection of drug binding sites. J Med Chem 53:5858–5867. https://doi.org/10.1021/jm100574m

4. Schmidtke P, Souaille C, Estienne F et al (2010) Large-scale comparison of four binding site detection algorithms. J Chem Inf Model 50:2191–2200. https://doi.org/10.1021/ci1000289

5. Palomo V, Soteras I, Perez DI et al (2011) Exploring the binding sites of glycogen synthase kinase 3. identification and characterization of allosteric modulation cavities. J Med Chem 54:8461–8470. https://doi.org/10.1021/jm200996g

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