Methods (San Diego, Calif.)
Sep 29, 2023
Artificial intelligence (AI), particularly deep learning as a subcategory of AI, provides opportunities to accelerate and improve the process of discovering and developing new drugs. The use of AI in drug discovery is still in its early stages, but i...
Bioorganic chemistry
Sep 27, 2023
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for identifying targets and developing new drugs. Integrating AI techniques significantly reduces the workload involved in drug development and enhances the efficie...
Communications biology
Sep 19, 2023
Existing drugs often suffer in their effectiveness due to detrimental side effects, low binding affinity or pharmacokinetic problems. This may be overcome by the development of distinct compounds. Here, we exploit the rich structural basis of drug-bo...
Physical chemistry chemical physics : PCCP
Sep 13, 2023
Accurate prediction of protein-ligand binding affinity is pivotal for drug design and discovery. Here, we proposed a novel deep fusion graph neural networks framework named FGNN to learn the protein-ligand interactions from the 3D structures of prote...
Nature reviews. Drug discovery
Sep 11, 2023
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have le...
PLoS computational biology
Aug 21, 2023
Accurate prediction of cancer drug response (CDR) is a longstanding challenge in modern oncology that underpins personalized treatment. Current computational methods implement CDR prediction by modeling responses between entire drugs and cell lines, ...
Molecular informatics
Aug 21, 2023
Computational de novo drug design is a challenging issue in medicine, and it is desirable to consider all of the relevant information of the biological systems in a disease state. Here, we propose a novel computational method to generate drug candida...
Journal of chemical information and modeling
Aug 9, 2023
This study introduces a new de novo design algorithm called that combines the capabilities of a deep-learning algorithm for automated drug-like analogue design, called , with a genetic algorithm for generating molecules with desired target-oriented ...
Journal of computer-aided molecular design
Aug 8, 2023
Generative approaches to molecular design are an area of intense study in recent years as a method to generate new pharmaceuticals with desired properties. Often though, these types of efforts are constrained by limited experimental activity data, re...
Journal of chemical information and modeling
Aug 7, 2023
Computer-aided drug design (CADD), especially artificial intelligence-driven drug design (AIDD), is increasingly used in drug discovery. In this paper, a novel and efficient workflow for hit identification was developed within the drug discovery pla...