Computers in biology and medicine
Nov 17, 2022
Effectively predicting protein toxicity plays an essential step in the early stage of protein-based drug discovery, which is of great help to speed up novel drug screening and reduce costs. Recently, several relevant datasets have been designed, and ...
Nature communications
Nov 12, 2022
The retrieval of hit/lead compounds with novel scaffolds during early drug development is an important but challenging task. Various generative models have been proposed to create drug-like molecules. However, the capacity of these generative models ...
Molecular diversity
Nov 11, 2022
Kinase plays a significant role in various disease signaling pathways. Due to the highly conserved sequence of kinase family members, understanding the selectivity profile of kinase inhibitors remains a priority for drug discovery. Previous methods f...
Chemical biology & drug design
Nov 10, 2022
Computational methods have gained prominence in healthcare research. The accessibility of healthcare data has greatly incited academicians and researchers to develop executions that help in prognosis of cancer drug response. Among various computation...
Expert opinion on drug discovery
Nov 9, 2022
INTRODUCTION: The field of RNA-targeted small molecules is rapidly evolving, owing to the advances in experimental and computational technologies. With the identification of several bioactive small molecules that target RNA, including the FDA-approve...
PLoS computational biology
Nov 9, 2022
Organoids have immense potential as ex vivo disease models for drug discovery and personalized drug screening. Dynamic changes in individual organoid morphology, number, and size can indicate important drug responses. However, these metrics are diffi...
Journal of chemical information and modeling
Nov 7, 2022
Molecular docking tools are regularly used to computationally identify new molecules in virtual screening for drug discovery. However, docking tools suffer from inaccurate scoring functions with widely varying performance on different proteins. To en...
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
Nov 5, 2022
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest because of its potential to expedite and lower the cost of the drug development process. Drug discovery research is expensive and time-consuming, and it frequentl...
International journal of molecular sciences
Nov 5, 2022
Traditional drug design requires a great amount of research time and developmental expense. Booming computational approaches, including computational biology, computer-aided drug design, and artificial intelligence, have the potential to expedite the...
Scientific reports
Oct 31, 2022
Identifying the binding between the target proteins and molecules is essential in drug discovery. The multi-task learning method has been introduced to facilitate knowledge sharing among tasks when the amount of information for each task is small. Ho...