ADME-Space: a new tool for medicinal chemists to explore ADME properties

Autor: Giovanni Bocci, Emanuele Carosati, Philippe Vayer, Alban Arrault, Sylvain Lozano, Gabriele Cruciani

Publikováno v: Scientific Reports, Vol 7, Iss 1, Pp 1-13 (2017)

Abstract We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describ

Externí odkaz: https://doaj.org/article/deb5ede12b46457c80b0840c490ddc92

DrugCentral 2021 supports drug discovery and repositioning

Autor: Ramona Curpan, Sorin Avram, Alina Bora, Giovanni Bocci, Cristian Bologa, Thomas B Wilson, Jeffrey Knockel, Jayme Holmes, Oleg Ursu, Jeremy J. Yang, Suman Sirimulla, Tudor I. Oprea, Liliana Halip, Dac-Trung Nguyen

Publikováno v: Nucleic Acids Research
Avram, S, Bologa, C G, Holmes, J, Bocci, G, Wilson, T B, Nguyen, D T, Curpan, R, Halip, L, Bora, A, Yang, J J, Knockel, J, Sirimulla, S, Ursu, O & Oprea, T I 2021, ' DrugCentral 2021 supports drug discovery and repositioning ', Nucleic Acids Research, vol. 49, no. D1, pp. D1160-D1169 . https://doi.org/10.1093/nar/gkaa997

DrugCentral is a public resource (http://drugcentral.org) that serves the scientific community by providing up-to-date drug information, as described in previous papers. The current release includes 109 newly approved (October 2018 through March 2020

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71e94c21cf7ef8a42154a7f3ca47611a
http://europepmc.org/articles/PMC7779058

Supervised learning with word embeddings derived from PubMed captures latent knowledge about protein kinases and cancer

Autor: Vida Ravanmehr, Hannah Blau, Luca Cappelletti, Tommaso Fontana, Leigh Carmody, Ben Coleman, Joshy George, Justin Reese, Marcin Joachimiak, Giovanni Bocci, Peter Hansen, Carol Bult, Jens Rueter, Elena Casiraghi, Giorgio Valentini, Christopher Mungall, Tudor I Oprea, Peter N Robinson

Publikováno v: NAR genomics and bioinformatics, vol 3, iss 4
NAR Genomics and Bioinformatics

Inhibiting protein kinases (PKs) that cause cancers has been an important topic in cancer therapy for years. So far, almost 8% of >530 PKs have been targeted by FDA-approved medications, and around 150 protein kinase inhibitors (PKIs) have been teste

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d163e2a3990e52b6a65208242471e6bf
https://doi.org/10.1093/nargab/lqab113

Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications

Autor: Giulia Sorbi, Simon Cross, Sara Tortorella, Gabriele Cruciani, Giovanni Bocci, Loriano Storchi, Emanuele Carosati

Publikováno v: Journal of computational chemistry. 42(29)

Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly de

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e95d9df62feabcead0699b3ed793f32d
https://pubmed.ncbi.nlm.nih.gov/34410004

A machine learning platform to estimate anti-SARS-CoV-2 activities

Autor: Govinda KC, Giovanni Bocci, Srijan Verma, Mahmudulla Hassan, Jayme Holmes, Jeremy Yang, suman sirimulla, Tudor I. Oprea

Strategies for drug discovery and repositioning are an urgent need with respect to COVID-19. Here we present "REDIAL-2020", a suite of computational models for estimating small molecule activities in a range of SARS-CoV-2 related assays. Models were

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ee7b681f0d282dbda65b6e871310563
https://doi.org/10.26434/chemrxiv.12915779.v3