Ligand Efficiency Indices (LEIs): More than a Simple Efficiency Yardstick

Autor: Cele Abad-Zapatero, Daniel Blasi

Publikováno v: Molecular Informatics. 30:122-132

The concept of ligand efficiency and the usage of ligand efficiency values to assess the quality of fragments and compounds is becoming more accepted in the practice of medicinal chemistry. This is particularly true as it refers to the efficiency of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38a24817e153b70603822337c57ced3d
https://doi.org/10.1002/minf.201000161

A New Paradigm for KIM-PTP Drug Discovery: Identification of Allosteric Sites with Potential for Selective Inhibition Using Virtual Screening and LEI Analysis

Autor: Lydia Tabernero, Benjamin P. Thornton, James Adams

Publikováno v: International Journal of Molecular Sciences
International Journal of Molecular Sciences, Vol 22, Iss 12206, p 12206 (2021)
Volume 22
Issue 22

The kinase interaction motif protein tyrosine phosphatases (KIM-PTPs), HePTP, PTPSL and STEP, are involved in the negative regulation of mitogen-activated protein kinase (MAPK) signalling pathways and are important therapeutic targets for a number of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8eb4c34e3ce82620a083009a13f05df8
https://pubmed.ncbi.nlm.nih.gov/34830087

Identification of Functional and Druggable Sites in Aspergillus fumigatus Essential Phosphatases by Virtual Screening

Autor: Thornton, Benjamin P., Johns, Anna, Al-Shidhani, Reem, Álvarez-Carretero, Sandra, Storer, Isabelle S. R., Bromley, Michael J., Tabernero, Lydia

Publikováno v: Thornton, B P, Johns, A, Al-shidhani, R, Álvarez-carretero, S, Storer, I S R, Bromley, M J & Tabernero, L 2019, ' Identification of Functional and Druggable Sites in Aspergillus fumigatus Essential Phosphatases by Virtual Screening ', International Journal of Molecular Sciences, vol. 20, no. 18, pp. 4636 . https://doi.org/10.3390/ijms20184636
International Journal of Molecular Sciences, Vol 20, Iss 18, p 4636 (2019)
International Journal of Molecular Sciences
Volume 20
Issue 18

Fungal diseases are a serious health burden worldwide with drug resistance compromising efficacy of the limited arsenal of antifungals available. New drugs with novel mechanisms of action are desperately needed to overcome current challenges. The scr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::c67119b9582cb83d030a805478f45fe1
https://doi.org/10.3390/ijms20184636

VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition

Autor: Álvarez-Carretero, Sandra, Pavlopoulou, Niki, Adams, James, Gilsenan, Jane, Tabernero, Lydia

Publikováno v: Molecules, Vol 23, Iss 2, p 353 (2018)
Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Alvarez Carretero, S, Pavlopoulou, N, Adams, J, Gilsenan, J & Tabernero, L 2018, ' VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition ', Molecules, vol. 23, no. 2 . https://doi.org/10.3390/molecules23020353 (

The use of computational tools for virtual screening provides a cost-efficient approach to select starting points for drug development. We have developed VSpipe, a user-friendly semi-automated pipeline for structure-based virtual screening. VSpipe us

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::c8fac0589adeca02e7757bae49b1c6b4
http://www.mdpi.com/1420-3049/23/2/353

Ligand Efficiency Indices for Drug Discovery : Towards an Atlas-Guided Paradigm

Autor: Celerino Abad-Zapatero

The purpose of Ligand Efficiency Indices for Drug Discovery: Towards an Atlas-Guided Paradigm is to introduce in a concise and self-contained form the concepts, ideas, applications and examples of efficiency-driven drug discovery to the biomedical co