Browsing by Author "Cavasotto, Claudio."
Now showing items 1-6 of 6
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A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier
Di Filippo, Juan.; Bollini, Mariela.; Cavasotto, Claudio. (Frontiers Media, 2021-07-01)Abstract The development of computational models for assessing the transfer of chemicals across the placental membrane would be of the utmost importance in drug discovery campaigns, in order to develop safe therapeutic ... -
Artificial intelligence in the early stages of drug discovery
Cavasotto, Claudio.; Di Filippo, Juan. (Elsevier, 2021-02)Abstract Although the use of computational methods within the pharmaceutical industry is well established, there is an urgent need for new approaches that can improve and optimize the pipeline of drug discovery and ... -
Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds
Cavasotto, Claudio.; Scardino, Valeria.; Bollini, Mariela. (Royal Society of Chemistry, 2021-11)Abstract The use of high-throughput docking (HTD) in the drug discovery pipeline is today widely established. In spite of methodological improvements in docking accuracy (pose prediction), scoring power, ranking power, ... -
Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach
Cavasotto, Claudio.; Gallo, Gonzalo.; Erdmann, Eleonora. (American Chemical Society [Society Publisher], 2021-09)Abstract CO2 thickeners have the potential to be a game changer for enhanced oil recovery, carbon capture utilization and storage, and hydraulic fracturing. Thickener design is challenging due to polymers' low solubility ... -
Functional and druggability analysis of the SARS-CoV-2 proteome
Cavasotto, Claudio.; Maggini, Julián.; Sánchez, Maximiliano. (Elsevier, 2021-01)Abstract The infectious coronavirus disease (COVID-19) pandemic, caused by the coronavirus SARS-CoV-2, appeared in December 2019 in Wuhan, China, and has spread worldwide. As of today, more than 46 million people have ... -
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking
Cavasotto, Claudio.; Di Filippo, Juan. (Wiley, 2021-01)Abstract In December 2019, an infectious disease caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease (COVID-19) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World ...