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MIANN models of networks of biochemical reactions, ecosystems, and U.S. Supreme Court with Balaban-Markov indices
(Bentham Science, 2015)
[Abstract] We can use Artificial Neural Networks (ANNs) and graph Topological Indices (TIs) to seek structure-property relationship. Balabans’ J index is one of the classic TIs for chemo-informatics studies. We used here ...
Decrypting strong and weak single-walled carbon nanotubes interactions with mitochondrial voltage-dependent anion channels using molecular docking and perturbation theory
(Nature, 2017-10-16)
[Abstract] The current molecular docking study provided the Free Energy of Binding (FEB) for the interaction (nanotoxicity) between VDAC mitochondrial channels of three species (VDAC1-Mus musculus, VDAC1-Homo sapiens, ...
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 ...
Markov Mean Properties for Cell Death-Related Protein Classification
(Elsevier, 2014-01-31)
[Abstract] The cell death (CD) is a dynamic biological function involved in physiological and pathological processes. Due to the complexity of CD, there is a demand for fast theoretical methods that can help to find new ...
Experimental study and random forest prediction model of microbiome cell surface hydrophobicity
(Elsevier, 2016-11-09)
[Abstract] The cell surface hydrophobicity (CSH) is an assessable physicochemical property used to evaluate the microbial adhesion to the surface of biomaterials, which is an essential step in the microbial biofilm formation ...
Mapping chemical structure-activity information of HAART-drug cocktails over complex networks of AIDS epidemiology and socioeconomic data of U.S. counties
(Elsevier, 2015-04-24)
[Abstract] Using computational algorithms to design tailored drug cocktails for highly active antiretroviral therapy (HAART) on specific populations is a goal of major importance for both pharmaceutical industry and public ...
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 ...
Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors
(MDPI AG, 2020-08-20)
{Abstract]
Markov Chain Molecular Descriptors (MCDs) have been largely used to solve Cheminformatics problems. The software to perform the calculation is not always available for general users. In this work, we developed ...
ANN multiscale model of anti-HIV Drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks
(American Chemical Society, 2014)
[Abstract] This work is aimed at describing the workflow for a methodology that combines chemoinformatics and pharmacoepidemiology methods and at reporting the first predictive model developed with this methodology. The ...