In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures. Prominent...
Machine learning (ML) has become an indispensable tool to predict absorption, distribution, metabolism, and excretion (ADME) properties in pharmaceutical research. ML algorithms are trained on molecular structures and corresponding ADME assay data to...
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...
Drug discovery aims to select proper targets and drug candidates to address unmet clinical needs. The end-to-end drug discovery process includes all stages of drug discovery from target identification to drug candidate selection. Recently, several ar...
BACKGROUND: Drug-target interaction (DTI) prediction has become a crucial prerequisite in drug design and drug discovery. However, the traditional biological experiment is time-consuming and expensive, as there are abundant complex interactions prese...
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...
Physical chemistry chemical physics : PCCP
Jan 18, 2023
A successful drug needs to exhibit both effective pharmacodynamics (PD) and safe pharmacokinetics (PK). However, the coordinated optimization of PD and PK properties in molecule generation tasks remains a great challenge for most existing methods, es...
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...
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