A geometric XAI approach to protein pocket detection

Protein pocket detection is an essential step in structure-based virtual screening methods for identifying potential drug targets. To facilitate efficient molecular docking, an accurate determination of target binding sites is indispensable. In this study, we present GENEOnet, an innovative machine learning model based on Group Equivariant Non-Expansive Operators (GENEOs) for protein pocket detection. Our proposed method sets itself apart from other artificial intelligence techniques in the domain due to its reduced number of parameters, increased transparency, and integration of prior knowledge. The experimental assessment validates GENEOnet’s efficacy with a limited training dataset, surpassing several established state-of-the-art methods based on multiple critical performance indicators computed using extensive public datasets of ligand-protein complexes. GENEOnet, the result of an ongoing collaborative effort between Italian universities and the pharmaceutical company Dompé Farmaceutici S.p.A., is accessible as a web service at https://geneonet.exscalate.eu to enable the scientific community to evaluate the pre-trained model for pocket detection

Menispora convoluta, a new dematiaceous hyphomycete from central Italy

Volume: 50Start Page: 429End Page: 43

PRIMO CONTRIBUTO ALLA CONOSCENZA DI ALCUNI IFALI DEMAZIACEI DEL SAHARA ALGERINO

SONO DESCRITTI NOVE IFOMICETI DEMAZIACEI, TRA CUI TRE NUOVE SPECIE, RITROVATI SULLA LETTIERA DEL SAHARA ALGERIN

INFLUENZA DI SOLUZIONI SALINE SULLO SVILUPPO MICELIARE DI ALCUNI BASIDIOMICETI. NOTA PRELIMINARE

IN QUEST LAVORO PRELIMINARE VIENE VALUTATA LA CRESCITA MICELIARE DI VARI CEPPI DI BASIDIOMICETI IN PRESENZA DI DIVERSE CONCENTRAZIONI DI SALE MARINO NON RAFFINATO. IN ALCUNI CASI SI PUO' NOTARE UN EFFETTO STIMOLANTE ANCHE NOTEVOLE

IFOMICETI DEMAZIACEI DELLA SIERRA LEONE

86 IFOMICETI DEMAZIACEI SONO STATI ISOLATI DALLA LETTIERA PROVENIENTE DALLA SIERRA LEONE E SONO STATI DESCRITTI UN GENERE E QUATTRO SPECIE NUOVE

Studies on Mediterranean Hyphomycetes .1. Pseudospiropes dumeti sp nov

A new dematiaceous Hyphomycete species, Pseudospiropes dumeti, found on dead wood of Pistacia lentiscus L. and Phillyrea latifolia L. in central Italy, is described acid illustrated

Studies on mediterranean hyphomycetes. VI. Remarks on Bactrodesmium and B. cubense Comb. Nov.

The mechanism of conidial secession in Bactrodesmium Cooke is discussed. A new combination, B. cubense (Castaneda & G. Arnold) Zucconi & Lunghini is proposed for Trichocladium cubense Castaneda & G. Arnol