Quantitative structure-property relationship models are useful in efficiently searching for molecules with desired properties in drug discovery and materials development. In recent years, many such models based on graph neural networks, showing good ...
In designing drug dosing for hemodialysis patients, the removal rate (RR) of the drug by hemodialysis is important. However, acquiring the RR is difficult, and there is a need for an estimation method that can be used in clinical settings. In this st...
Chemicals can induce adverse effects in humans by inhibiting mitochondrial electron transport chain (ETC) such as disrupting mitochondrial membrane potential, enhancing oxidative stress and causing some diseases. Thus, identifying ETC inhibitors (ETC...
Journal of molecular graphics & modelling
Dec 10, 2021
Cryptosporidium parvum (Cp) causes a gastro-intestinal disease called Cryptosporidiosis. C. parvum Inosine 5' monophosphate dehydrogenase (CpIMPDH) is responsible for the production of guanine nucleotides. In the present study, 37 known urea-based co...
Data tables for machine learning and structure-activity relationship modelling (QSAR) are often naturally organized in blocks of data, where multiple molecular representations or sets of descriptors form the blocks. Multi-block Orthogonal Component A...
Regulatory toxicology and pharmacology : RTP
Nov 30, 2021
Respiratory irritation is an important human health endpoint in chemical risk assessment. There are two established modes of action of respiratory irritation, 1) sensory irritation mediated by the interaction with sensory neurons, potentially stimula...
Molecular latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown exc...
International journal of molecular sciences
Nov 28, 2021
In silico protein-ligand binding prediction is an ongoing area of research in computational chemistry and machine learning based drug discovery, as an accurate predictive model could greatly reduce the time and resources necessary for the detection a...
SAR and QSAR in environmental research
Nov 3, 2021
Phosphodiesterase 5 (PDE5) falls under a broad category of metallohydrolase enzymes responsible for the catalysis of the phosphodiesterase bond, and thus it can terminate the action of cyclic guanosine monophosphate (cGMP). Overexpression of this enz...
Dipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the treatment of type 2 diabetes mellitus; however, some classes of these drugs exert side effects, including joint pain and pancreatitis. Studies suggest that these side eff...