IEEE/ACM transactions on computational biology and bioinformatics
Aug 8, 2022
Computational strategies for identifying new drug-target interactions (DTIs) can guide the process of drug discovery, reduce the cost and time of drug development, and thus promote drug development. Most recently proposed methods predict DTIs via int...
International journal of molecular sciences
Jul 30, 2022
Drug discovery, which aids to identify potential novel treatments, entails a broad range of fields of science, including chemistry, pharmacology, and biology. In the early stages of drug development, predicting drug-target affinity is crucial. The pr...
MOTIVATION: Convolutional neural networks have enabled unprecedented breakthroughs in a variety of computer vision tasks. They have also drawn much attention from other domains, including drug discovery and drug development. In this study, we develop...
INTRODUCTION: As a mid-size international pharmaceutical company, we initiated 4 years ago the launch of a dedicated high-throughput computing platform supporting drug discovery. The platform named ' was built up on the initial predicate to capitaliz...
European journal of medicinal chemistry
Jul 1, 2022
Artificial intelligence (AI) has been recognized as a powerful technique that can accelerate drug discovery during the hit compound identification step. However, most simple deep learning models have been used for naive pre-filtering as the predictio...
Journal of chemical information and modeling
Jun 27, 2022
Quantum mechanical (QM) descriptors of small molecules have wide applicability in understanding organic reactivity and molecular properties, but the substantial compute cost required for QM calculations limits their broad usage. Here, we investigate...
NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3 inflammasone activation. A typical expression or any mutation in the genetic makeup of NEK7 leads to the development of cancer malignancies and fatal inflammatory dis...
Pathway-based drug discovery is a promising strategy for the discovery of drugs with low toxicity and side effects. However, identifying the associations between drug and targeting pathways is challenging for this method. The formation of various bio...
Journal of chemical information and modeling
Jun 23, 2022
Assessing whether compounds penetrate the brain can become critical in drug discovery, either to prevent adverse events or to reach the biological target. Generally, pre-clinical in vivo studies measuring the ratio of brain and blood concentrations (...
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