[HTML][HTML] Artificial intelligence and machine learning disciplines with the potential to improve the nanotoxicology and nanomedicine fields: a comprehensive review
AV Singh, M Varma, P Laux, S Choudhary… - Archives of …, 2023 - Springer
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 …
[HTML][HTML] 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 …
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 …
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 …
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] Design, synthesis, and biological evaluation of indole-2-carboxamides as potential multi-target antiproliferative agents
LH Al-Wahaibi, AF Mohammed, MH Abdelrahman… - Pharmaceuticals, 2023 - mdpi.com
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 …
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 …
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 vitro activity, ultrastructural analysis and in silico pharmacokinetic properties (ADMET) of thiazole compounds against adult worms of Schistosoma mansoni
DVSP da Silva, PH do Bomfim Nascimento… - Acta Tropica, 2023 - Elsevier
The present work aimed to carry out in vitro biological assays of thiazole compounds against
adult worms of Schistosoma mansoni, as well as the in silico determination of …
adult worms of Schistosoma mansoni, as well as the in silico determination of …
In-silico identification and exploration of small molecule coumarin-1, 2, 3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer
Globally, lung cancer is a significant public health concern due to its role as the leading
cause of cancer-related mortalities. The promising target of EGFR for lung cancer treatment …
cause of cancer-related mortalities. The promising target of EGFR for lung cancer treatment …