Machine learning techniques and drug design
The interest in the application of machine learning techniques (MLT) as drug design tools is
growing in the last decades. The reason for this is related to the fact that the drug design is …
growing in the last decades. The reason for this is related to the fact that the drug design is …
Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
Covering: up to 2014 In silico approaches have been widely recognised to be useful for drug
discovery. Here, we consider the significance of available databases of medicinal plants and …
discovery. Here, we consider the significance of available databases of medicinal plants and …
Chemometrics tools in QSAR/QSPR studies: A historical perspective
S Yousefinejad, B Hemmateenejad - Chemometrics and Intelligent …, 2015 - Elsevier
One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
Design, synthesis, antiproliferative evaluation, and molecular docking study of new quinoxaline derivatives as apoptotic inducers and EGFR inhibitors
A new series of quinoxaline derivatives synthesized and pharmacologically evaluated
against (HepG-2, HCT-116, and MCF-7) cell lines. Seven compounds were found to …
against (HepG-2, HCT-116, and MCF-7) cell lines. Seven compounds were found to …
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 …
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 …
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 …
QSAR modeling, molecular docking and ADMET/pharmacokinetic studies: a chemometrics approach to search for novel inhibitors of norepinephrine transporter as …
Chemometrics study that relates biological activity to physicochemical descriptors of a
molecule and the prediction of absorption, distribution, metabolism, excretion and toxicity …
molecule and the prediction of absorption, distribution, metabolism, excretion and toxicity …
Using Topological Indices to Predict Anti-Alzheimer and Anti-Parasitic GSK-3 Inhibitors by Multi-Target QSAR in Silico Screening
I García, Y Fall, G Gómez - Molecules, 2010 - mdpi.com
Plasmodium falciparum, Leishmania, Trypanosomes, are the causers of diseases such as
malaria, leishmaniasis and African trypanosomiasis that nowadays are the most serious …
malaria, leishmaniasis and African trypanosomiasis that nowadays are the most serious …
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 …