Drug design, development and therapy
Sep 6, 2023
Artificial intelligence (AI) and machine learning (ML) represent significant advancements in computing, building on technologies that humanity has developed over millions of years-from the abacus to quantum computers. These tools have reached a pivot...
Journal of chemical information and modeling
Aug 31, 2023
Recently emerging generative AI models enable us to produce a vast number of compounds for potential applications. While they can provide novel molecular structures, the synthetic feasibility of the generated molecules is often questioned. To address...
Journal of chemical information and modeling
Aug 21, 2023
In the drug discovery paradigm, the evaluation of absorption, distribution, metabolism, and excretion (ADME) and toxicity properties of new chemical entities is one of the most critical issues, which is a time-consuming process, immensely expensive, ...
Journal of chemical information and modeling
Aug 18, 2023
Kinases have been the focus of drug discovery programs for three decades leading to over 70 therapeutic kinase inhibitors and biophysical affinity measurements for over 130,000 kinase-compound pairs. Nonetheless, the precise target spectrum for many ...
Expert opinion on drug discovery
Aug 17, 2023
INTRODUCTION: Macromolecular X-ray crystallography and cryo-EM are currently the primary techniques used to determine the three-dimensional structures of proteins, nucleic acids, and viruses. Structural information has been critical to drug discovery...
Alzheimer's & dementia : the journal of the Alzheimer's Association
Aug 16, 2023
Drug discovery and clinical trial design for dementia have historically been challenging. In part these challenges have arisen from patient heterogeneity, length of disease course, and the tractability of a target for the brain. Applying big data ana...
Journal of chemical information and modeling
Aug 15, 2023
Oral bioavailability is a pharmacokinetic property that plays an important role in drug discovery. Recently developed computational models involve the use of molecular descriptors, fingerprints, and conventional machine-learning models. However, dete...
Molecular diversity
Aug 11, 2023
Fibroblast growth factor receptors (FGFRs) are a family of cell surface receptors that bind to fibroblast growth factor (FGF) and mediate various cellular functions (translocating proteins, tissue repair, cell proliferation, development, and differen...
Chemical research in toxicology
Aug 10, 2023
Drug toxicity prediction is an important step in ensuring patient safety during drug design studies. While traditional preclinical studies have historically relied on animal models to evaluate toxicity, recent advances in deep-learning approaches hav...
Molecular diversity
Aug 8, 2023
Discovery and development of a new drug to the market is a highly challenging and resource consuming process. Although, modern drug discovery technologies have enabled the rapid identification of lead compounds, translation of the lead compounds into...