Nanomedicine : nanotechnology, biology, and medicine
Sep 25, 2015
Predicting the size and toxicity of chitosan/streptokinase nanoparticles at various values of processing parameters was the aim of this study. For the first time, a comprehensive model could be developed to determine the cytotoxicity of the nanoparti...
European journal of medicinal chemistry
Jul 6, 2015
The HIV-1 protease has proven to be a crucial component of the HIV replication machinery and a reliable target for anti-HIV drug discovery. In this study, we applied an optimized hierarchical multistage virtual screening method targeting HIV-1 protea...
Journal of molecular graphics & modelling
Jun 19, 2015
Structural and electronic factors influencing selective inhibition of cyclooxygenase-2 and 5-lipoxygenase (COX-2/5-LOX) were studied by using Electronic-Topological Method combined with Neural Networks (ETM-NN), molecular docking, and Density Functio...
The discovery of peptides possessing high biological activity is very challenging due to the enormous diversity for which only a minority have the desired properties. To lower cost and reduce the time to obtain promising peptides, machine learning ap...
Support vector machines are a popular machine learning method for many classification tasks in biology and chemistry. In addition, the support vector regression (SVR) variant is widely used for numerical property predictions. In chemoinformatics and ...
Variations in proteins have very large number of diverse effects affecting sequence, structure, stability, interactions, activity, abundance and other properties. Although protein-coding exons cover just over 1 % of the human genome they harbor an di...
SAR and QSAR in environmental research
Jan 14, 2015
P-glycoprotein (P-gp) is an ATP binding cassette (ABC) transporter that helps to protect several certain human organs from xenobiotic exposure. This efflux pump is also responsible for multi-drug resistance (MDR), an issue of the chemotherapy approac...
High-throughput compound screening is time and resource consuming, and considerable effort is invested into screening compound libraries, profiling, and selecting the most promising candidates for further testing. Active-learning methods assist the s...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
The elucidation of protein structure and function plays a pivotal role in understanding biological processes and facilitating drug discovery. With the exponential growth of protein sequence data, machine learning techniques have emerged as powerful t...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
The development of vaccines for the treatment of COVID-19 is paving the way for new hope. Despite this, the risk of the virus mutating into a vaccine-resistant variant still persists. As a result, the demand of efficacious drugs to treat COVID-19 is ...