General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal …
H Gonzalez-Diaz, S Arrasate… - Current topics in …, 2013 - ingentaconnect.com
In general perturbation methods starts with a known exact solution of a problem and add
“small” variation terms in order to approach to a solution for a related problem without known …
“small” variation terms in order to approach to a solution for a related problem without known …
In silico design of novel PIN1 inhibitors by combined of 3D-QSAR, molecular docking, molecular dynamic simulation and ADMET studies
Due to the role of enzyme PIN1 in cancer cells, PIN1 is a promising therapeutic target. The
study of the mechanism between PIN1 and thiazole inhibitors was carried out operating 3D …
study of the mechanism between PIN1 and thiazole inhibitors was carried out operating 3D …
Review of MARCH-INSIDE & complex networks prediction of drugs: ADMET, anti-parasite activity, metabolizing enzymes and cardiotoxicity proteome biomarkers
H Gonzalez-Diaz, A Duardo-Sanchez… - Current Drug …, 2010 - benthamdirect.com
In this communication we carry out an in-depth review of a very versatile QSPR-like method.
The method name is MARCH-INSIDE (MARkov CHains Ivariants for Network Selection and …
The method name is MARCH-INSIDE (MARkov CHains Ivariants for Network Selection and …
Get with the program: Software-driven innovation in traditional manufacturing
LG Branstetter, M Drev, N Kwon - Management Science, 2019 - pubsonline.informs.org
This paper documents the increasing importance of software for successful innovation in
manufacturing sectors well beyond the traditional definition of electronics and information …
manufacturing sectors well beyond the traditional definition of electronics and information …
Combined QSAR, molecular docking and molecular dynamics study on new Acetylcholinesterase and Butyrylcholinesterase inhibitors
Background and purpose This work deals with several molecular modeling methods used to
discover new therapeutic agents for treating the Alzheimer's disease (AD). The cholinergic …
discover new therapeutic agents for treating the Alzheimer's disease (AD). The cholinergic …
MIND-BEST: Web Server for Drugs and Target Discovery; Design, Synthesis, and Assay of MAO-B Inhibitors and Theoretical− Experimental Study of G3PDH Protein …
H González-Díaz, F Prado-Prado… - Journal of proteome …, 2011 - ACS Publications
Many drugs with very different affinity to a large number of receptors are described. Thus, in
this work, we selected drug− target pairs (DTPs/nDTPs) of drugs with high affinity/nonaffinity …
this work, we selected drug− target pairs (DTPs/nDTPs) of drugs with high affinity/nonaffinity …
First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals
S Kar, K Roy - Chemosphere, 2010 - Elsevier
Pharmaceuticals being extensively and progressively used in human and veterinary
medicine are emerging as significant environmental contaminants. Pharmaceuticals are …
medicine are emerging as significant environmental contaminants. Pharmaceuticals are …
2D QSAR, design, docking study and ADMET of some N-aryl derivatives concerning inhibitory activity against Alzheimer disease
Background Alzheimer disease (AD) is an ailment that disturbs mainly people of old age.
The fundamental remedial way to deal with AD depends on the utilization of AChEI. The …
The fundamental remedial way to deal with AD depends on the utilization of AChEI. The …
Prediction of Enzyme Classes from 3D Structure: A General Model and Examples of Experimental-Theoretic Scoring of Peptide Mass Fingerprints of Leishmania …
R Concu, MA Dea-Ayuela… - Journal of Proteome …, 2009 - ACS Publications
The number of protein and peptide structures included in Protein Data Bank (PDB) and Gen
Bank without functional annotation has increased. Consequently, there is a high demand for …
Bank without functional annotation has increased. Consequently, there is a high demand for …
Using entropy of drug and protein graphs to predict FDA drug-target network: theoretic-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola …
F Prado-Prado, X García-Mera, P Abeijón… - European journal of …, 2011 - Elsevier
There are many drugs described with very different affinity to a large number of receptors. In
this work, we selected Drug-Target pairs (DTPs/nDTPs) of drugs with high affinity/non-affinity …
this work, we selected Drug-Target pairs (DTPs/nDTPs) of drugs with high affinity/non-affinity …