Computational chemistry and structure-based design have traditionally been viewed as a subset of tools that could aid acceleration of the drug discovery process, but were not commonly regarded as a driving force in small molecule drug discovery. In t...
INTRODUCTION: Peptidomics is an emerging field of omics sciences using advanced isolation, analysis, and computational techniques that enable qualitative and quantitative analyses of various peptides in biological samples. Peptides can act as useful ...
Journal of chemical information and modeling
Aug 17, 2021
Virtual screening is receiving renewed attention in drug discovery, but progress is hampered by challenges on two fronts: handling the ever-increasing sizes of libraries of drug-like compounds and separating true positives from false positives. Here,...
IEEE/ACM transactions on computational biology and bioinformatics
Aug 6, 2021
Biological targets are most commonly proteins such as enzymes, ion channels, and receptors. They are anything within a living organism to bind with some other entities (like an endogenous ligand or a drug), resulting in change in their behaviors or f...
In the process of drug discovery, identifying the interaction between the protein and the novel compound plays an important role. With the development of technology, deep learning methods have shown excellent performance in various situations. Howeve...
Artificial intelligence (AI) models usually require large amounts of high-quality training data, which is in striking contrast to the situation of small and biased data faced by current drug discovery pipelines. The concept of federated learning has ...
Progress in neuro-psychopharmacology & biological psychiatry
Jul 25, 2021
Zebrafish (Danio rerio) are rapidly emerging in biomedicine as promising tools for disease modelling and drug discovery. The use of zebrafish for neuroscience research is also growing rapidly, necessitating novel reliable and unbiased methods of neur...
Identifying drug-target protein association pairs is a prerequisite and a crucial task in drug discovery and development. Numerous computational models, based on different assumptions and algorithms, have been proposed as an alternative to the labori...
Together, single-cell technologies and systems biology have been used to investigate previously unanswerable questions in biomedicine with unparalleled detail. Despite these advances, gaps in analytical capacity remain. Machine learning, which has re...
Neurological disorders affect various aspects of life. Finding drugs for the central nervous system is a very challenging and complex task due to the involvement of the blood-brain barrier, P-glycoprotein, and the drug's high attrition rates. The ava...
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