Journal of chemical information and modeling
Jan 30, 2024
SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess the affinity (pKi value) of a molecule to all main serotonin receptors and serotonin transporte...
Journal of chemical information and modeling
Jan 30, 2024
The incredible capabilities of generative artificial intelligence models have inevitably led to their application in the domain of drug discovery. Within this domain, the vastness of chemical space motivates the development of more efficient methods ...
The accurate identification of drug-protein interactions (DPIs) is crucial in drug development, especially concerning G protein-coupled receptors (GPCRs), which are vital targets in drug discovery. However, experimental validation of GPCR-drug pairin...
, a single-cell parasite prevalent in tropical and subtropical regions worldwide, can cause varying degrees of leishmaniasis, ranging from self-limiting skin lesions to potentially fatal visceral complications. As such, the parasite has been the subj...
Structural diversification of lead molecules is a key component of drug discovery to explore chemical space. Late-stage functionalizations (LSFs) are versatile methodologies capable of installing functional handles on richly decorated intermediates t...
Generative Artificial Intelligence can be an important asset in the drug discovery process to meet the demand for novel medicines. This work outlines the optimization and fine-tuning steps of MedGAN, a deep learning model based on Wasserstein Generat...
Current opinion in structural biology
Jan 11, 2024
In drug discovery, targeted polypharmacology, i.e., targeting multiple molecular targets with a single drug, is redefining therapeutic design to address complex diseases. Pre-selected pharmacological profiles, as exemplified in kinase drugs, promise ...
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Jan 10, 2024
One of the main challenges in small molecule drug discovery is finding novel chemical compounds with desirable activity. Traditional drug development typically begins with target selection, but the correlation between targets and disease remains to b...
INTRODUCTION: The concept of Digital Twins (DTs) translated to drug development and clinical trials describes virtual representations of systems of various complexities, ranging from individual cells to entire humans, and enables in silico simulation...
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