Metabolic biotransformations significantly influence drug efficacy and safety, making early metabolism assessment crucial in drug discovery. While in vivo and in vitro methods remain the gold standard for investigating metabolic properties, they are often costly and time-consuming. Consequently, AI-driven models have e...
A. Macorano, S. Vittorio, F. Lunghini et al.· European journal of medicina...· 0 citations
The widespread emergence of ultra-potent synthetic opioids in illicit drug supplies and the limited effectiveness of naloxone in reversing certain synthetic opioid overdoses highlight the urgent need for potent high-affinity opioid antagonists. This study describes an improved synthetic approach and structure-activity...
Z. Hasanpour, Dan Luo, T. Prisinzano et al.· Molecules· 0 citations
This Review map and quantify key elements of changes in the number and type of targets through which drugs mediate their therapeutic effects, which now include 686 biomolecules modulated by 1,702 drugs.
L. Halip, Sorin Avram, John P. Overington et al.· Nature reviews. Drug discove...· 0 citations
This work addresses the challenge of molecular geometry optimization at post-Hartree–Fock levels of theory using quantum computing methodologies. We present a novel potentially quasi-adiabatic approach based on the Variational Quantum Eigensolver (VQE) algorithm for efficient exploration of potential energy surfaces. T...
Leonardo U. Masci, Fabio Tarocco, Domenico Bonanni et al.· Journal of Chemical Theory a...· 0 citations
This work highlights how distinct inhibitors exploit different conformational states of cKIT and demonstrates the value of integrating structural analyses, biophysical measurements, calculations and molecular simulations to define the mechanism of kinase inhibition.
Irene Cipollone, Carmen Gratteri, C. Talarico et al.· International Journal of Bio...· 0 citations
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