Molecular docking, also termed ligand docking (LD), is a pivotal element of structure-based virtual screening (SBVS) used to predict the binding conformations and affinities of protein-ligand complexes. Traditional LD methodologies rely on a search a...
Early identification of safe and efficacious disease targets is crucial to alleviating the tremendous cost of drug discovery projects. However, existing experimental methods for identifying new targets are generally labor-intensive and failure-prone....
Journal of chemical information and modeling
Apr 2, 2024
Artificial intelligence (AI) is an effective tool to accelerate drug discovery and cut costs in discovery processes. Many successful AI applications are reported in the early stages of small molecule drug discovery. However, most of those application...
Cancer, being the second leading cause of death globally. So, the development of effective anticancer treatments is crucial in the field of medicine. Anticancer peptides (ACPs) have shown promising therapeutic potential in cancer treatment compared t...
The P2Y receptor, activated by uridine diphosphate (UDP), is a target for antagonists in inflammatory, neurodegenerative, and metabolic disorders, yet few potent and selective antagonists are known to date. This prompted us to use machine learning as...
Journal of chemical information and modeling
Mar 23, 2024
Covalent drugs exhibit advantages in that noncovalent drugs cannot match, and covalent docking is an important method for screening covalent lead compounds. However, it is difficult for covalent docking to screen covalent compounds on a large scale b...
Journal of chemical information and modeling
Mar 22, 2024
Molecular property prediction is a fundamental task of drug discovery. With the rapid development of deep learning, computational approaches for predicting molecular properties are experiencing increasing popularity. However, these existing methods o...
Given the prolonged timelines and high costs associated with traditional approaches, accelerating drug development is crucial. Computational methods, particularly drug-target interaction prediction, have emerged as efficient tools, yet the explainabi...
SLAS discovery : advancing life sciences R & D
Mar 20, 2024
In June 2022, EU-OS came to the decision to make public a solubility data set of 100+K compounds obtained from several of the EU-OS proprietary screening compound collections. Leveraging on the interest of SLAS for screening scientific development it...
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