SAR and QSAR in environmental research
Nov 28, 2024
Identifying new compounds with minimal side effects to enhance patients' quality of life is the ultimate goal of drug discovery. Due to the expensive and time-consuming nature of experimental investigations and the scarcity of data in traditional QSA...
Journal of chemical information and modeling
Nov 27, 2024
Cyanobacteria strains have the potential to produce bioactive compounds that can be used in therapeutics and bioremediation. Therefore, compiling all information about these compounds to consider their value as bioresources for industrial and researc...
The rise of antibiotic resistance calls for innovative solutions. The realization that biology can be mined digitally using artificial intelligence has revealed a new paradigm for antibiotic discovery, offering hope in the fight against superbugs.
Drug discovery is a time-consuming and expensive process. Artificial intelligence (AI) methodologies have been adopted to cut costs and speed up the drug development process, serving as promising in silico approaches to efficiently design novel drug ...
Journal of chemical information and modeling
Nov 20, 2024
Conformer ranking is a crucial task for drug discovery, with methods for generating conformers often based on molecular (meta)dynamics or sophisticated sampling techniques. These methods are constrained by the underlying force computation regarding r...
Journal of chemical information and modeling
Nov 19, 2024
Protein-ligand binding affinity prediction is a crucial and challenging task in the field of drug discovery. However, traditional simulation-based computational approaches are often prohibitively time-consuming, limiting their practical utility. In t...
International journal of molecular sciences
Nov 18, 2024
The enthusiastic adoption of make-on-demand chemical libraries for virtual screening has highlighted the need for methods that deliver improved hit-finding discovery rates. Traditional virtual screening methods are often inaccurate, with most compoun...
Accurate identification of drug-target interactions (DTIs) plays a crucial role in drug discovery. Compared with traditional experimental methods that are labor-intensive and time-consuming, computational methods for drug-target interactions predicti...
The human ether-a-go-go-related gene (hERG) potassium channel is pivotal in drug discovery due to its susceptibility to blockage by drug candidate molecules, which can cause severe cardiotoxic effects. Consequently, identifying and excluding potentia...
In the race to combat ever-evolving diseases, the drug discovery process often faces the hurdles of high-cost and time-consuming procedures. To tackle these challenges and enhance the efficiency of identifying new therapeutic agents, we introduce Vir...
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