A5084568389- Computational Drug Discovery Methods
- Synthesis and biological activity
- Analytical Chemistry and Chromatography
- Graph theory and applications
- Free Radicals and Antioxidants
- Cholinesterase and Neurodegenerative Diseases
- Molecular spectroscopy and chirality
- History and advancements in chemistry
- Tuberculosis Research and Epidemiology
- Trypanosoma species research and implications
- Pharmacological Effects of Natural Compounds
- Click Chemistry and Applications
- Malaria Research and Control
- Fungal Plant Pathogen Control
- Microbial Natural Products and Biosynthesis
- Plant biochemistry and biosynthesis
- Crystallography and molecular interactions
- Chemical Thermodynamics and Molecular Structure
- Research on Leishmaniasis Studies
- Biochemical and Molecular Research
- Bioinformatics and Genomic Networks
- Multicomponent Synthesis of Heterocycles
- Various Chemistry Research Topics
- Protein Structure and Dynamics
- Monoclonal and Polyclonal Antibodies Research
Universitat de València
2015-2024
Universidad de Guadalajara
2022-2024
Miami Children's Hospital
2024
Hospital Universitario Virgen de la Arrixaca
2024
Centro Médico Sanitas Valencia
2021
United States Food and Drug Administration
2020
National Institutes of Health Clinical Center
2020
Weatherford College
2012-2015
Instituto de Cerámica y Vidrio
2012
University of Calabria
2008
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCharge Indexes. New Topological DescriptorsJ. Galvez, R. Garcia, M. T. Salabert, and SolerCite this: J. Chem. Inf. Comput. Sci. 1994, 34, 3, 520–525Publication Date (Print):May 1, 1994Publication History Published online1 May 2002Published inissue 1 1994https://doi.org/10.1021/ci00019a008RIGHTS & PERMISSIONSArticle Views569Altmetric-Citations225LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since...
In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in therapeutical scopes, with a very high efficiency level. Particularly successful the search "lead drugs", results show surprising ability methods describe molecular structures.
The activity of new anti-HSV-1 chemical structures, designed by virtual combinatorial synthesis and selected a computational screening, is determined an in vitro assay. A library phenol esters anilides was formed from two databases building blocks: one with carbonyl fragments the other containing both substituted phenoxy phenylamino fragments. virtually assembled compounds computationally screened, those which were our mathematical model as active ones finally synthesized tested. Our...
A quantitative structure-activity relationship study using a database of 395 compounds previously tested against chloroquine-susceptible strains the blood stages Plasmodium falciparum to predict new in vitro antimalarial drugs has been developed.Topological indices were used as structural descriptors and related activity by linear discriminant analysis (LDA) multilinear regression (MLR). Two equations obtained (FD1 FD2), which allowed us carry out successful classification 90% 80% compounds,...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTopological Approach to AnalgesiaJ. Galvez, R. Garcia-Domenech, V. De Julian-Ortiz, and SolerCite this: J. Chem. Inf. Comput. Sci. 1994, 34, 5, 1198–1203Publication Date (Print):September 1, 1994Publication History Published online1 May 2002Published inissue 1 September 1994https://pubs.acs.org/doi/10.1021/ci00021a030https://doi.org/10.1021/ci00021a030research-articleACS PublicationsRequest reuse permissionsArticle...
We conducted a quantitative structure-activity relationship (QSAR) study based on database of 127 compounds previously tested against the liver stage Plasmodium yoelii in order to develop model capable predicting vitro antimalarial activities new compounds. Topological indices were used as structural descriptors, and their relation activity was determined by using linear discriminant analysis. A topological consisting two functions created. The first function discriminated between active...
Water intrusion–extrusion in hydrophobic microporous AFI, IFR, MTW and TON pure silica zeolites (zeosils) has been investigated through molecular dynamics (MD) simulations. It was found that intruded water volumes correlate with the free volume of zeosil unit cells. Calculated adsorption isotherms allowed us to estimate amounts intruded, deviations from experiments (lower experimental respect calculated intrusion pressures) have explained terms connectivity defects synthesized materials....
ABSTRACT The apicoplast, a plastid-like organelle of Toxoplasma gondii , is thought to be unique drug target for quinolones. In this study, we assessed the in vitro activity quinolones against T. and developed new quantitative structure-activity relationship models able predict activity. anti- activities 24 were examined by means linear discriminant analysis (LDA) using topological indices as structural descriptors. parallel, 50% inhibitory concentrations (IC 50 s) determined tissue culture....
This paper overviews our recent efforts to develop robotic devices help people relearn how walk after spinal cord injury. Our are focused on two goals. The first is that allow natural gait movements and good force control. We have developed a five degrees-of-freedom robot (PAM) accommodates pelvic movement during walking. PAM uses pneumatic actuators nonlinear control algorithm achieve also novel leg robot, ARTHuR, which makes use of linear motor precisely apply forces the stepping. second...