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Perturbation-Theory Machine Learning (PTML) Multilabel Model of the ChEMBL Dataset of Preclinical Assays for Antisarcoma Compounds
(American Chemical Society, 2020-10-14)
[Abstract]
Sarcomas are a group of malignant neoplasms of connective tissue with a different etiology than carcinomas. The efforts to discover new drugs with antisarcoma activity have generated large datasets of multiple ...
OncoOmics approaches to reveal essential genes in breast cancer: a panoramic view from pathogenesis to precision medicine
(Springer Nature, 2020-03-24)
[Abstract]
Breast cancer (BC) is the leading cause of cancer-related death among women and the most commonly diagnosed cancer worldwide. Although in recent years large-scale efforts have focused on identifying new therapeutic ...
Bio-AIMS collection of chemoinformatics web tools based on molecular graph information and artificial intelligence models
(Bentham, 2015-09-01)
[Abstract] The molecular information encoding into molecular descriptors is the first step into in silico Chemoinformatics methods in Drug Design. The Machine Learning methods are a complex solution to find prediction ...
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 ...
Net-Net AutoML Selection of Artificial Neural Network Topology for Brain Connectome Prediction
(MDPI, 2020-02-14)
[Abstract]
Brain Connectome Networks (BCNs) are defined by brain cortex regions (nodes) interacting with others by electrophysiological co-activation (edges). The experimental prediction of new interactions in BCNs ...
Experimental Study and ANN Dual-Time Scale Perturbation Model of Electrokinetic Properties of Microbiota
(Frontiers Science, 2017-06-30)
[Abstract] The electrokinetic properties of the rumen microbiota are involved in cell surface adhesion and microbial metabolism. An in vitro study was carried out in batch culture to determine the effects of three levels ...
Experimental–computational study of carbon nanotube effects on mitochondrial respiration: in silico nano-QSPR machine learning models based on new Raman spectra transform with Markov–Shannon entropy invariants
(ACS Publications, 2017-04-17)
[Abstract] The study of selective toxicity of carbon nanotubes (CNTs) on mitochondria (CNT-mitotoxicity) is of major interest for future biomedical applications. In the current work, the mitochondrial oxygen consumption ...
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 ...
Experimental and chemometric studies of cell membrane permeability
(Elsevier, 2016-03-18)
[Abstract] Cell membrane permeability (P) governs the molecules or ions to transport through the cell membrane. In this study, we measured P of ruminal microbes in different initial levels of surface tension (ST) and ...
