Journal of chemical information and modeling
37075324
Advances in deep neural networks (DNNs) have made a very powerful machine learning method available to researchers across many fields of study, including the biomedical and cheminformatics communities, where DNNs help to improve tasks such as protein...
Ubiquitin-proteasome system (UPS) is a highly regulated mechanism of intracellular protein degradation and turnover. The UPS is involved in different biological activities, such as the regulation of gene transcription and cell cycle. Several research...
Journal of chemical information and modeling
37487018
Machine-learning and deep-learning models have been extensively used in cheminformatics to predict molecular properties, to reduce the need for direct measurements, and to accelerate compound prioritization. However, different setups and frameworks a...
Journal of biomolecular structure & dynamics
37434311
In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and Machine Learning (ML) with cheminformatics has proven to be a powerful combination. Cheminformatics, which combines the principles of computer science a...
Journal of molecular graphics & modelling
37611341
The aim of the following research is to assess the applicability of calculated quantum properties of molecular fragments as molecular descriptors in machine learning classification task. The research is based on bio-concentration and QM9-extended dat...
One of the emerging epidemic concerns is Monkeypox disease which is spreading globally. This disease is caused by the monkeypox virus (MPXV), with an increasing global incidence with an outbreak in 2022. One of the novel targets for monkeypox disease...
International journal of molecular sciences
37762462
Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the potential toxic effects of FDs on the aquatic environment. First, we analyzed the binding af...
Journal of biomolecular structure & dynamics
37732349
The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive...
Journal of chemical information and modeling
38116926
Machine Learning (ML) techniques face significant challenges when predicting advanced chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction conditions. These challenges stem from the high-dimensional nature of th...