Predicting drug-target interaction (DTI) is of great importance for drug discovery and development. With the rapid development of biological and chemical technologies, computational methods for DTI prediction are becoming a promising approach. Howeve...
Chemistry (Weinheim an der Bergstrasse, Germany)
Nov 14, 2024
In this work we introduce Target Fisher, a consensus structure-based target prediction tool that integrates molecular docking and machine learning with the aim to aid in the identification of potential biological targets and the optimization of the u...
Artificial intelligence-driven drug discovery (AIDD) companies hold significant promise for transforming pharmaceutical development, yet little is known about how they manage partnerships with established pharmaceutical firms. To address this researc...
Journal of chemical information and modeling
Nov 14, 2024
Machine learning (ML) models have become key in decision-making for many disciplines, including drug discovery and medicinal chemistry. ML models are generally evaluated prior to their usage in high-stakes decisions, such as compound synthesis or exp...
International journal of molecular sciences
Nov 14, 2024
The complexities inherent in drug development are multi-faceted and often hamper accuracy, speed and efficiency, thereby limiting success. This review explores how recent developments in machine learning (ML) are significantly impacting target-based ...
Journal of bioinformatics and computational biology
Nov 11, 2024
In the drug discovery process, accurate prediction of drug-target interactions is crucial to accelerate the development of new drugs. However, existing methods still face many challenges in dealing with complex biomolecular interactions. To this end,...
BACKGROUND: Insect neuropeptide allatostatins (ASTs) play a vital role in regulating insect growth, development, and reproduction, making them potential candidates for new insect growth regulators (IGRs). However, the practical use of natural ASTs in...
Pharmacokinetic (PK) properties of a drug are vital attributes influencing its therapeutic effectiveness, playing an important role in the drug development process. Focusing on the difficult task of predicting PK parameters, we compiled an extensive ...
DNA-encoded library (DEL) technology is a powerful platform for the efficient identification of novel chemical matter in the early drug discovery process enabled by parallel screening of vast libraries of encoded small molecules through affinity sele...
Drug discovery is a complex and multifaceted process aimed at identifying new therapeutic compounds with the potential to treat various diseases. Traditional methods of drug discovery are often time-consuming, expensive, and characterized by low succ...
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