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A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier
(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 ...
Functional and druggability analysis of the SARS-CoV-2 proteome
(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 ...
Artificial intelligence in the early stages of drug discovery
(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
(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, ...
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking
(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 ...
Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach
(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 ...