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Use of machine learning approaches for novel drug discovery
TLDR
An important application of ML techniques is related to the calculation of scoring functions used in docking and virtual screening assays from a consensus, combining traditional and ML techniques in order to improve the prediction of binding sites and docking solutions.
Machine learning techniques and drug design.
TLDR
A critical point of view on the main MLT shows their potential ability as a valuable tool in drug design and shows that MLT have significant advantages.
Applying machine learning techniques for ADME-Tox prediction: a review
TLDR
An application of this procedure would be the prediction of ADME-Tox properties from studies of quantitative structure–activity relationships or the discovery of new compounds from a virtual screening using filters based on results obtained from ML techniques.
Advances with support vector machines for novel drug discovery
TLDR
An up-to-date review of the recent applications of SVMs in drug discovery as described by the literature, thereby highlighting their strengths, weaknesses, and future challenges.
GQ-11: A new PPAR agonist improves obesity-induced metabolic alterations in LDLr−/− mice
TLDR
GQ-11 is a partial/dual PPARα/γ agonist that demonstrates anti-diabetic effects and improves the lipid profile and ameliorates chronic inflammation associated with obesity in atherosclerosis-prone mice.
Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment
TLDR
Two drugs used to treat diabetes mellitus were studied using theoretical methods, and their molecular properties were related to the biological activity of these drugs, suggesting that there are future prospects for designing or developing new drugs based on the correlation between theoretical and experimental properties.
A Novel Phospholipase A2 (D49) from the Venom of the Crotalus oreganus abyssus (North American Grand Canyon Rattlesnake)
TLDR
The studies show that the PLA2 produced from the cDNA of Crotalus viridis viridis (named E6d) is exactly the same PLA2 primary sequence of amino acids isolated from the venom ofCrotalus oreganus abyssus, which highlights the importance of performing more studies on subspecies of CroTalusOreganus and Crotalu viridis, since the old classification may have led to mixed results or mistaken data.
Isolation and Biochemical Characterization of a New Thrombin-Like Serine Protease from Bothrops pirajai Snake Venom
TLDR
The results allow us to conclude that a new SP was isolated from Bothrops pirajai snake venom, and the multiple alignment showed high sequence similarity to other thrombin-like enzymes from snake venoms.
Synthesis of quinoline derivatives as potential cysteine protease inhibitors.
TLDR
Cysteine proteases are likely to be the molecular target of compounds 3 and 4, the most promising with IC50 values <10 μM and no cytotoxicity for uninfected cells.
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