Prof. Dr. Francesc Serratosa

Extended reduced graphs provide summary representations of chemical structures using pharmacophore-type node descriptions to encode the relevant molecular properties. Commonly used similarity measures using reduced graphs convert these graphs into 2D vectors like fingerprints, before chemical comparisons are made. This study investigates the effectiveness of a graph-only driven molecular comparison by using extended reduced graphs along with graph edit distance methods for molecular similarity calculation as a tool for ligand-based virtual screening applications, which estimate the bioactivity of a chemical on the basis of the bioactivity of similar compounds. The results proved to be very stable and the graph editing distance method performed better than other methods previously used on reduced graphs. This is exemplified with six publicly available data sets: DUD-E, MUV, GLL&GDD, CAPST, NRLiSt BDB, and ULS-UDS. The screening and statistical tools available on the ligand-based virtual screening benchmarking platform and the RDKit were also used. In the experiments, our method performed better than other molecular similarity methods which use array representations in most cases. Overall, it is shown that extended reduced graphs along with graph edit distance is a combination of methods that has numerous applications and can identify bioactivity similarities in a structurally diverse group of molecules.

1 September 1990 in Journal of the American Chemical Society

Journal Article

1,4-Dialkoxy-1,3-butadiynes

Eduard Valenti

Miguel Miguel Pericas

Francesc Serratosa

About Me

Francesc Serratosa is a Full Professor of computer science at Rovira i Virgili University. Born in 1967 in Barcelona, he graduated in computer engineering in 1993 and received his doctorate in 2000. He researches the toxicity of chemical components and the discovery of new antiviral drugs based on artificial intelligence and biotechnology. He has also applied artificial intelligence to the study of fish behaviour in fish farms and aquaculture. Currently, he has advised 16 doctoral theses. He has published more than 180 articles, and he is an active reviewer in research projects, conferences and journals. He is the author of four patents. He is the principal investigator of the research group subsidized by the Catalan Government 2021SGR-00111: "ASCLEPIUS: Smart Technology for Smart Healthcare" and currently leads two European projects for the investigation of the toxicity of chemical nanocomponents: SbD4Nano (H2020-NMBP-TO- IND-2019-862195) and NanoInformaTIX (H2020-NMBP-14-2018-814426). And he is also the main co-investigator of the Spanish project: "NextPandemics : Development of new computational tools for drug discovery against current and future pandemics" (PID2022-138327OB-I00). He appears on the list of the top 2% most influential researchers in the world, presented in "Updated science-wide author databases of standardised citation indicators, Plos Biology, 2020" and "Updated science-wide author databases of standardised citation indicators", Elsevier BV, 2021.

Prof. Dr. Francesc Serratosa

Prof. Dr. Francesc Serratosa

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About Me