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MIANN models in medicinal, physical and organic chemistry
(Bentham, 2013)
[Abstract] Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational ...
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
(MDPI AG, 2020-11-06)
[Abstract]
Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human ...
The Rücker–Markov invariants of complex bio-systems: applications in parasitology and neuroinformatics
(Elsevier, 2013-02-23)
[Abstract] Rücker's walk count (WC) indices are well-known topological indices (TIs) used in Chemoinformatics to quantify the molecular structure of drugs represented by a graph in Quantitative structure–activity/property ...
A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing
(MDPI AG, 2020-11-22)
[Abstract]
Osteosarcoma is the most common type of primary malignant bone tumor. Although nowadays 5-year survival rates can reach up to 60–70%, acute complications and late effects of osteosarcoma therapy are two of the ...
Net-net Auto machine learning (AutoML) prediction of complex ecosystems
(Nature, 2018-08-17)
[Abstract] Biological Ecosystem Networks (BENs) are webs of biological species (nodes) establishing trophic relationships (links). Experimental confirmation of all possible links is difficult and generates a huge volume ...
A methodology for the design of experiments in computational intelligence with multiple regression models
(Peer J, 2016-12-01)
[Abstract] The design of experiments and the validation of the results achieved with them are vital in any research study. This paper focuses on the use of different Machine Learning approaches for regression tasks in the ...
Prediction of Anti-Glioblastoma Drug-Decorated Nanoparticle Delivery Systems Using Molecular Descriptors and Machine Learning
(MDPI, 2021)
[Abstract] The theoretical prediction of drug-decorated nanoparticles (DDNPs) has become a very important task in medical applications. For the current paper, Perturbation Theory Machine Learning (PTML) models were built ...
Applying Artificial Intelligence for Operating System Fingerprinting
(MDPI, 2021)
[Abstract] In the field of computer security, the possibility of knowing which specific version of an operating system is running behind a machine can be useful, to assist in a penetration test or monitor the devices ...
Experimental and computational studies of fatty acid distribution networks
(Royal Society of Chemistry, 2015-08-06)
[Abstract] Unbalanced uptake of Omega 6/Omega 3 (ω-6/ω-3) ratios could increase chronic disease occurrences, such as inflammation, atherosclerosis, or tumor proliferation, and methylation methods for measuring the ruminal ...
SNOMED2HL7: a tool to normalize and bind SNOMED CT concepts to the HL7 Reference Information Model
(Elsevier, 2017-10)
[Abstract] BACKGROUND: Current clinical research and practice requires interoperability among systems in a complex and highly dynamic domain. There has been a significant effort in recent years to develop integrative common ...
