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Antibacterial and cytotoxic activities of new sphingolipids and other constituents isolated from Cissus incisa leaves
(Elsevier, 2020-08)
Cissus incisa is used in traditional Mexican medicine to treat certain ailments, infectious or cancerous diseases. Excepting for our previous research, this species had no scientific reports validating its traditional use. ...
Prediction of breast cancer proteins involved in immunotherapy, metastasis, and RNA-binding using molecular descriptors and artificial neural networks
(Springer Nature, 2020-05-22)
[EN] Breast cancer (BC) is a heterogeneous disease where genomic alterations, protein expression deregulation, signaling pathway alterations, hormone disruption, ethnicity and environmental determinants are involved. Due ...
Web Server and R Library for the Calculation of Markov Chains Molecular Descriptors
(MDPI, 2020-08-20)
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 the first ...
Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates
(MDPI, 2014-09)
In a multi-target complex network, the links (L-ij) represent the interactions between the drug (d(i)) and the target (t(j)), characterized by different experimental measures (K-i, K-m, IC50, etc.) obtained in pharmacological ...
Data Analysis in Chemistry and Bio-Medical Sciences
(MDPI, 2016-12-14)
There is an increasing necessity for multidisciplinary collaborations in molecular science between experimentalists and theoretical scientists, as well as among theoretical scientists from different fields. One of the more ...
Net-Net Auto Machine Learning (AutoML) Prediction of Complex Ecosystems
(Nature Publishing, 2018-08-17)
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 of information. ...
Gene Prioritization, Communality Analysis, Networking and Metabolic Integrated Pathway to Better Understand Breast Cancer Pathogenesis
(Nature Publishing Group, 2018-11-12)
Consensus strategy was proved to be highly efficient in the recognition of gene-disease association. Therefore, the main objective of this study was to apply theoretical approaches to explore genes and communities directly ...
Complex Networks and Machine Learning: From Molecular to Social Sciences
(MDPI, 2019-11)
Combining complex networks analysis methods with machine learning (ML) algorithms have become a very useful strategy for the study of complex systems in applied sciences. Noteworthy, the structure and function of such ...
Prediction of Antimalarial Drug-Decorated Nanoparticle Delivery Systems with Random Forest Models
(MDPI, 2020-07-30)
Drug-decorated nanoparticles (DDNPs) have important medical applications. The current work combined Perturbation Theory with Machine Learning and Information Fusion (PTMLIF). Thus, PTMLIF models were proposed to predict ...
Net-Net AutoML Selection of Artificial Neural Network Topology for Brain Connectome Prediction
(MDPI, 2020-02-14)
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 represents a ...