Artificial intelligence and machine learning disciplines with the potential to improve the nanotoxicology and nanomedicine fields: a comprehensive review
The use of nanomaterials in medicine depends largely on nanotoxicological evaluation in
order to ensure safe application on living organisms. Artificial intelligence (AI) and machine …
order to ensure safe application on living organisms. Artificial intelligence (AI) and machine …
The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery
H Komura, R Watanabe, K Mizuguchi - Pharmaceutics, 2023 - mdpi.com
Drug discovery and development are aimed at identifying new chemical molecular entities
(NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma …
(NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma …
Prediction of Small-Molecule Developability Using Large-Scale In Silico ADMET Models
M Beckers, N Sturm, F Sirockin… - Journal of medicinal …, 2023 - ACS Publications
Early in silico assessment of the potential of a series of compounds to deliver a drug is one
of the major challenges in computer-assisted drug design. The goal is to identify the right …
of the major challenges in computer-assisted drug design. The goal is to identify the right …
In-silico identification of small molecule benzofuran-1, 2, 3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore …
Lung cancer is one of the most common and deadly types of cancer worldwide, and the
epidermal growth factor receptor (EGFR) has emerged as a promising therapeutic target for …
epidermal growth factor receptor (EGFR) has emerged as a promising therapeutic target for …
pBRICS: a novel fragmentation method for explainable property prediction of drug-like small molecules
Generative artificial intelligence algorithms have shown to be successful in exploring large
chemical spaces and designing novel and diverse molecules. There has been considerable …
chemical spaces and designing novel and diverse molecules. There has been considerable …
In-silico design, pharmacophore-based screening, and molecular docking studies reveal that benzimidazole-1,2,3-triazole hybrids as novel EGFR inhibitors targeting …
Lung cancer is a complex and heterogeneous disease, which has been associated with
various molecular alterations, including the overexpression and mutations of the epidermal …
various molecular alterations, including the overexpression and mutations of the epidermal …
[HTML][HTML] Chemical reactivity, molecular electrostatic potential, FTIR, NMR, in vitro, and in silico studies of mannopyranoside derivatives: 3-Nitrobenzoylation leads to …
This investigation Extensively explored the synthesis and potential therapeutic applications
of derivatives derived from methyl α-d-mannopyranoside. It encompasses a wide range of …
of derivatives derived from methyl α-d-mannopyranoside. It encompasses a wide range of …
Design, synthesis, and biological evaluation of indole-2-carboxamides as potential multi-target antiproliferative agents
A small set of indole-based derivatives, IV and Va–I, was designed and synthesized.
Compounds Va–i demonstrated promising antiproliferative activity, with GI50 values ranging …
Compounds Va–i demonstrated promising antiproliferative activity, with GI50 values ranging …
Bioinformatics and cheminformatics tools in early drug discovery
Drug discovery is an important domain of research for chemical scientists and
pharmaceutical industries. However, this process encompasses several challenges of …
pharmaceutical industries. However, this process encompasses several challenges of …
[HTML][HTML] Computational screening of potential bromodomain-containing protein 2 inhibitors for blocking SARS-CoV-2 infection through pharmacophore modeling …
S Xu, H Yuan, L Li, K Yang, L Zhao - Arabian Journal of Chemistry, 2024 - Elsevier
Recently, human bromodomain-containing protein 2 (BRD2) has been reported as a
potential drug target in host cells to combat SARS-CoV-2 as well as to treat COVID-19. In …
potential drug target in host cells to combat SARS-CoV-2 as well as to treat COVID-19. In …