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View article: Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning
Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning Open
High throughput and rapid biological evaluation of small molecules is an essential factor in drug discovery and development. Direct-to-Biology (D2B), whereby compound purification is foregone, has emerged as a viable technique in time effi…
View article: Deconvoluting low yield from weak potency in direct-to-biology workflows with machine learning
Deconvoluting low yield from weak potency in direct-to-biology workflows with machine learning Open
Augmenting direct-to-biology workflows with a new machine learning framework.
View article: Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning
Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning Open
High throughput and rapid biological evaluation of small molecules is an essential factor in drug discovery and development. Direct-to-Biology (D2B), whereby compound purification is foregone, has emerged as a viable technique in time effi…
View article: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Open
We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncov…
View article: Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors
Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors Open
We report the results of the COVID Moonshot , a fully open-science, crowd sourced, structure-enabled drug discovery campaign targeting the SARS-CoV-2 main protease. We discovered a non-covalent, non-peptidic inhibitor scaffold with lead-li…
View article: An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M<sup>pro</sup>inhibitor
An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M<sup>pro</sup>inhibitor Open
Designing covalent inhibitors is a task of increasing importance in drug discovery. Efficiently designing irreversible inhibitors, though, remains challenging. Here, we present covalentizer , a computational pipeline for creating irreversi…