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Computational Drug Discovery: Methods and Applications

This publication comprehensively covers state-of-the-art computational techniques in chemistry driving drug discovery, with a primary…

Generative Molecular Design and Experimental Validation of Selective Histamine H1 Inhibitors

Generative molecular design (GMD) is an increasingly popular strategy for drug discovery, using machine learning…

Paclitaxel binds and activates C5aR1: A new potential therapeutic target for the prevention of chemotherapy-induced peripheral neuropathy and hypersensitivity reactions

Chemotherapy-induced peripheral neuropathy (CIPN) and hypersensitivity reactions (HSRs) are among the most frequent and impairing…

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

The SARS-CoV-2 coronavirus outbreak continues to spread at a rapid rate worldwide. The main protease…

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules

Target identification and bioactivity prediction are critical steps in the drug discovery process. Here we…

Dynamics of the Magnitude, Breadth, and Depth of the Antibody Response at Epitope Level Following Dengue Infection

With nearly half of the world’s population living in dengue-risk areas, the disease poses a…

Altered DNA methylation in estrogen-responsive repetitive sequences of spermatozoa of infertile men with shortened anogenital distance

Over the past 50 years, human semen quality has been declining, while genitourinary abnormalities (e.g.…