A5061101104- Computational Drug Discovery Methods
- Metabolomics and Mass Spectrometry Studies
- Antimicrobial Peptides and Activities
- Analytical Chemistry and Chromatography
- Molecular spectroscopy and chirality
- Click Chemistry and Applications
- Spectroscopy and Chemometric Analyses
- History and advancements in chemistry
- Chemical Synthesis and Analysis
- Protein Structure and Dynamics
- Geochemistry and Geologic Mapping
- Catalysis and Oxidation Reactions
- Machine Learning in Materials Science
- Machine Learning in Bioinformatics
- Biochemical and Structural Characterization
Bridge Pharma (United States)
2017
Universidad Central "Marta Abreu" de las Villas (UCLV)
2014-2015
In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- bond-based ToMoCoMD-CARDD (acronym Topological Molecular Computational Design-Computer Aided Rational Drug Design) descriptors. These MDs codify information based on the bilinear, quadratic linear forms graph-theoretical electronic-density edge-adjacency matrices in order to consider relations, respectively. have been successfully...
The present report introduces the QuBiLS‐MIDAS software belonging to ToMoCoMD‐CARDD suite for calculation of three‐dimensional molecular descriptors (MDs) based on two‐linear (bilinear), three‐linear, and four‐linear (multilinear or N ‐linear) algebraic forms. Thus, it is unique that computes these tensor‐based indices. These descriptors, establish relations two, three, four atoms by using several (dis‐)similarity metrics multimetrics, matrix transformations, cutoffs, local calculations...
The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLS-MIDAS) based on tensor concepts through use of three-linear and four-linear algebraic forms as specific cases n-linear maps. To this end, kth three-tuple four-tuple spatial-(dis)similarity matrices are defined, tensors order 3 4, respectively, to represent 3Dinformation among "three four" atoms molecular structures. Several measures (multi-metrics) establish (dis)-similarity relations...
The present manuscript describes a novel 3D-QSAR alignment free method (QuBiLS-MIDAS Duplex) based on algebraic bilinear, quadratic and linear forms the kth two-tuple spatial-(dis)similarity matrix. Generalization schemes for inter-atomic spatial distance using diverse (dis)-similarity measures are discussed. On other hand, normalization approaches matrix by simple- double-stochastic mutual probability introduced. With aim of taking into consideration particular interactions in total or...
Microbial biofilms cause several environmental and industrial issues, even affecting human health. Although they have long represented a threat due to their resistance antibiotics, there are currently no approved antibiofilm agents for clinical treatments. The multi-functionality of antimicrobial peptides (AMPs), including activity potential target multiple microbes, has motivated the synthesis AMPs relatives developing purposes. Antibiofilm (ABFPs) been organized in databases that allowed...
Microbial biofilms cause several environmental and industrial issues, even on the human health. Although they have represented a threaten due to their resistance antibiotics, there are currently no approved antibiofilm agents for clinical treatments. The multi-functionality of antimicrobial peptides (AMPs) including activity potentialities target multiple mi-crobes motivated synthesis AMP relatives developing purposes. Antibiofilm (ABFPs) been organized in databases that allowed building...
Abstract Peptides have emerged as promising therapeutic agents. However, their potential is hindered by hemotoxicity. Understanding the hemotoxicity of peptides crucial for developing safe and effective peptide-based therapeutics. Here, we employed chemical space complex networks (CSNs) to unravel tapestry peptides. CSNs are powerful tools visualizing analyzing relationships between based on physicochemical properties structural features. We constructed from StarPepDB database, encompassing...