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 …

Predicting drug-target interactions for new drug compounds using a weighted nearest neighbor profile

T Van Laarhoven, E Marchiori - PloS one, 2013 - journals.plos.org
In silico discovery of interactions between drug compounds and target proteins is of core
importance for improving the efficiency of the laborious and costly experimental …

Complexity in cancer biology: is systems biology the answer?

E Koutsogiannouli, AG Papavassiliou… - Cancer …, 2013 - Wiley Online Library
Complex phenotypes emerge from the interactions of thousands of macromolecules that are
organized in multimolecular complexes and interacting functional modules. In turn, modules …

Model for high-throughput screening of multitarget drugs in chemical neurosciences: synthesis, assay, and theoretic study of rasagiline carbamates

N Alonso, O Caamano, FJ Romero-Duran… - ACS chemical …, 2013 - ACS Publications
The disappointing results obtained in recent clinical trials renew the interest in experimental/
computational techniques for the discovery of neuroprotective drugs. In this context …

ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen

E Tenorio-Borroto, CGP Rivas, JCV Chagoyán… - Bioorganic & medicinal …, 2012 - Elsevier
Multiplexed biological assays provide multiple measurements of cellular parameters in the
same test. In this work, we have trained and tested an Artificial Neural Network (ANN) model …

Random Forest classification based on star graph topological indices for antioxidant proteins

E Fernández-Blanco, V Aguiar-Pulido… - Journal of theoretical …, 2013 - Elsevier
Aging and life quality is an important research topic nowadays in areas such as life
sciences, chemistry, pharmacology, etc. People live longer, and, thus, they want to spend …

Antimicrobial peptide similarity and classification through rough set theory using physicochemical boundaries

K Boone, K Camarda, P Spencer, C Tamerler - BMC bioinformatics, 2018 - Springer
Background Antimicrobial peptides attract considerable interest as novel agents to combat
infections. Their long-time potency across bacteria, viruses and fungi as part of diverse …

[HTML][HTML] CORAL: Building up QSAR models for the chromosome aberration test

AA Toropov, AP Toropova, G Raitano… - Saudi Journal of …, 2019 - Elsevier
A high level of chromosomal aberrations in peripheral blood lymphocytes may be an early
marker of cancer risk, but data on risk of specific cancers and types of chromosomal …

Simultaneous modeling of antimycobacterial activities and ADMET profiles: a chemoinformatic approach to medicinal chemistry

A Speck-Planche, M Cordeiro - Current topics in medicinal …, 2013 - ingentaconnect.com
Mycobacteria represent a group of pathogens which cause serious diseases in mammals,
including the lethal tuberculosis (Mycobacterium tuberculosis). Despite the mortality of this …

Model for high-throughput screening of drug immunotoxicity–study of the anti-microbial G1 over peritoneal macrophages using flow cytometry

E Tenorio-Borroto, CG Penuelas-Rivas… - European Journal of …, 2014 - Elsevier
Abstract Quantitative Structure–Activity (mt-QSAR) techniques may become an important
tool for prediction of cytotoxicity and High-throughput Screening (HTS) of drugs to rationalize …