Current opinion in structural biology
Feb 24, 2023
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning, an emerging concept of neural-network-based machine learning, has be...
Current opinion in structural biology
Feb 10, 2023
The factors determining a drug's success are manifold, making de novo drug design an inherently multi-objective optimisation (MOO) problem. With the advent of machine learning and optimisation methods, the field of multi-objective compound design has...
Drug discovery today
Feb 2, 2023
Over the past decade, the amount of biomedical data available has grown at unprecedented rates. Increased automation technology and larger data volumes have encouraged the use of machine learning (ML) or artificial intelligence (AI) techniques for mi...
Journal of chemical information and modeling
Feb 2, 2023
Chemistry42 is a software platform for small molecule design and optimization that integrates Artificial Intelligence (AI) techniques with computational and medicinal chemistry methodologies. Chemistry42 efficiently generates novel molecular structu...
Journal of chemical information and modeling
Feb 1, 2023
Many bioactive peptides demonstrated therapeutic effects over complicated diseases, such as antiviral, antibacterial, anticancer, . It is possible to generate a large number of potentially bioactive peptides using deep learning in a manner analogous ...
International journal of molecular sciences
Jan 19, 2023
The discovery and advances of medicines may be considered as the ultimate relevant translational science effort that adds to human invulnerability and happiness. But advancing a fresh medication is a quite convoluted, costly, and protracted operation...
International journal of molecular sciences
Jan 17, 2023
Drug distribution is an important process in pharmacokinetics because it has the potential to influence both the amount of medicine reaching the active sites and the effectiveness as well as safety of the drug. The main causes of 90% of drug failures...
International journal of molecular sciences
Jan 16, 2023
Drug design with machine learning support can speed up new drug discoveries. While current databases of known compounds are smaller in magnitude (approximately 108), the number of small drug-like molecules is estimated to be between 1023 and 1060. Th...
Current opinion in structural biology
Jan 6, 2023
The drug discovery process involves designing compounds to selectively interact with their targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs are proteins. The outstanding accuracy with which recent artificia...
Journal of chemical information and modeling
Jan 3, 2023
Although computational predictions of pharmacokinetics (PK) are desirable at the drug design stage, existing approaches are often limited by prediction accuracy and human interpretability. Using a discovery data set of mouse and rat PK studies at Roc...