Reducing hurdles to clinical trials without compromising the therapeutic promises of peptide candidates becomes an essential step in peptide-based drug design. Machine-learning models are cost-effective and time-saving strategies used to predict biol...
Journal of chemical information and modeling
Sep 10, 2020
One of the main challenges in drug discovery is predicting protein-ligand binding affinity. Recently, machine learning approaches have made substantial progress on this task. However, current methods of model evaluation are overly optimistic in measu...
Journal of chemical information and modeling
Sep 9, 2020
Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...
One of the major drawbacks of cheminformatics is a large amount of information present in the datasets. In the majority of cases, this information contains redundant instances that affect the analysis of similarity measurements with respect to drug d...
Activity landscape (AL) models are used for visualizing and interpreting structure-activity relationships (SARs) in compound datasets. Therefore, ALs are designed to present chemical similarity and compound potency information in context. Different t...
Driven by rapid advances in computer hardware and publicly available datasets over the past decade, deep learning has achieved tremendous success in the transformation of many computational disciplines. These novel technologies have had considerable ...
Artificial intelligence (AI) and machine learning, in particular, have gained significant interest in many fields, including pharmaceutical sciences. The enormous growth of data from several sources, the recent advances in various analytical tools, a...
Journal of chemical information and modeling
Jul 24, 2020
Deep learning approaches have become popular in recent years in the field of molecular design. While a variety of different methods are available, it is still a challenge to assess and compare their performance. A particularly promising approach for...
INTRODUCTION: After the initial wave of antibiotic discovery, few novel classes of antibiotics have emerged, with the latest dating back to the 1980's. Furthermore, the pace of antibiotic drug discovery is unable to keep up with the increasing preval...
Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
Jun 16, 2020
Several proteins including S-nitrosoglutathione reductase (GSNOR), complement Factor D, complement 3b (C3b) and Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK), have been demonstrated to be involved in pathogenesis pathways for Alzheimer's ...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.