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 …
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 …
QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells
Quantitative structure–property/activity relationships (QSPRs/QSARs) are a tool to predict
various endpoints for various substances. The “classic” QSPR/QSAR analysis is based on …
various endpoints for various substances. The “classic” QSPR/QSAR analysis is based on …
Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks …
FJ Prado-Prado, H González-Díaz… - Bioorganic & medicinal …, 2008 - Elsevier
Several pathogen parasite species show different susceptibilities to different antiparasite
drugs. Unfortunately, almost all structure-based methods are one-task or one-target …
drugs. Unfortunately, almost all structure-based methods are one-task or one-target …
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
FJ Prado-Prado, X García-Mera… - Bioorganic & medicinal …, 2010 - Elsevier
There are many of pathogen parasite species with different susceptibility profile to
antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of …
antiparasitic drugs. Unfortunately, almost QSAR models predict the biological activity of …
Development of a multicompartment permeability‐limited lung PBPK model and its application in predicting pulmonary pharmacokinetics of antituberculosis drugs
Achieving sufficient concentrations of antituberculosis (TB) drugs in pulmonary tissue at the
optimum time is still a challenge in developing therapeutic regimens for TB. A …
optimum time is still a challenge in developing therapeutic regimens for TB. A …
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
JR Valdés-Martiní, Y Marrero-Ponce… - Journal of …, 2017 - Springer
Abstract Background In previous reports, Marrero-Ponce et al. proposed algebraic
formalisms for characterizing topological (2D) and chiral (2.5 D) molecular features through …
formalisms for characterizing topological (2D) and chiral (2.5 D) molecular features through …
Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug–drug complex …
One limitation of almost all antiviral Quantitative Structure–Activity Relationships (QSAR)
models is that they predict the biological activity of drugs against only one species of virus …
models is that they predict the biological activity of drugs against only one species of virus …
QuBiLS‐MIDAS: A parallel free‐software for molecular descriptors computation based on multilinear algebraic maps
CR García‐Jacas, Y Marrero‐Ponce… - 2014 - Wiley Online Library
The present report introduces the QuBiLS‐MIDAS software belonging to the ToMoCoMD‐
CARDD suite for the calculation of three‐dimensional molecular descriptors (MDs) based on …
CARDD suite for the calculation of three‐dimensional molecular descriptors (MDs) based on …
HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence
MA Dea-Ayuela, Y Pérez-Castillo… - Bioorganic & medicinal …, 2008 - Elsevier
The toxicity and inefficacy of actual organic drugs against Leishmaniosis justify research
projects to find new molecular targets in Leishmania species including Leishmania infantum …
projects to find new molecular targets in Leishmania species including Leishmania infantum …