The discovery of selective and potent kinase inhibitors is crucial for the treatment of various diseases, but the process is challenging due to the high structural similarity among kinases. Efficient kinome-wide bioactivity profiling is essential for...
Journal of computer-aided molecular design
Jun 17, 2023
Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated, making th...
Deep learning has already revolutionised the way a wide range of data is processed in many areas of daily life. The ability to learn abstractions and relationships from heterogeneous data has provided impressively accurate prediction and classificati...
Journal of chemical information and modeling
Jun 15, 2023
Deep learning generative models are now being applied in various fields including drug discovery. In this work, we propose a novel approach to include target 3D structural information in molecular generative models for structure-based drug design. Th...
Chembiochem : a European journal of chemical biology
Jun 13, 2023
Artificial intelligence (AI) in the form of deep learning has promise for drug discovery and chemical biology, for example, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules de novo. While most of th...
The continuous implementation of Artificial Intelligence (AI) in multiple scientific domains and the rapid advancement in computer software and hardware, along with other parameters, have rapidly fuelled this development. The technology can contribut...
Journal of chemical information and modeling
Jun 5, 2023
The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of drug design tools. However, few resources exist that are user-frien...
Current opinion in structural biology
May 31, 2023
Accurate molecular property prediction, as one of the classical cheminformatics topics, plays a prominent role in the fields of computer-aided drug design. For instance, property prediction models can be used to quickly screen large molecular librari...
Generative neural networks trained on SMILES can design innovative bioactive molecules . These so-called chemical language models (CLMs) have typically been trained on tens of template molecules for fine-tuning. However, it is challenging to apply CL...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.