Medicinal chemistry and bioinformatics-current trends in drugs discovery with networks topological indices
The numerical encoding of chemical structure with Topological Indices (TIs) is currently
growing in importance in Medicinal Chemistry and Bioinformatics. This approach allows the …
growing in importance in Medicinal Chemistry and Bioinformatics. This approach allows the …
Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach
The method MARCH-INSIDE (MARkovian CHemicals IN SIlico DEsign) is a simple but
efficient computational approach to the study of Quantitative Structure-Activity Relationships …
efficient computational approach to the study of Quantitative Structure-Activity Relationships …
Is it reliable to use common molecular docking methods for comparing the binding affinities of enantiomer pairs for their protein target?
Molecular docking is a computational chemistry method which has become essential for the
rational drug design process. In this context, it has had great impact as a successful tool for …
rational drug design process. In this context, it has had great impact as a successful tool for …
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
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 …
Linear indices of the “molecular pseudograph's atom adjacency matrix”: definition, significance-interpretation, and application to QSAR analysis of flavone derivatives …
Y Marrero-Ponce - Journal of chemical information and computer …, 2004 - ACS Publications
This report describes a new set of molecular descriptors of relevance to QSAR/QSPR
studies and drug design, atom linear indices fk (xi). These atomic level chemical descriptors …
studies and drug design, atom linear indices fk (xi). These atomic level chemical descriptors …
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 …
Atom, atom-type, and total linear indices of the “molecular pseudograph's atom adjacency matrix”: application to QSPR/QSAR studies of organic compounds
In this paper we describe the application in QSPR/QSAR studies of a new group of
molecular descriptors: atom, atom-type and total linear indices of the molecular …
molecular descriptors: atom, atom-type and total linear indices of the molecular …
TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear …
A new set of bond-level molecular descriptors (bond-based linear indices) are used here in
QSAR (quantitative structure–activity relationship) studies of tyrosinase inhibitors, for finding …
QSAR (quantitative structure–activity relationship) studies of tyrosinase inhibitors, for finding …
Multi-target QPDR classification model for human breast and colon cancer-related proteins using star graph topological indices
The cancer diagnostic is a complex process and, sometimes, the specific markers can
interfere or produce negative results. Thus, new simple and fast theoretical models are …
interfere or produce negative results. Thus, new simple and fast theoretical models are …
Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps
Malaria has been one of the most significant public health problems for centuries. It affects
many tropical and subtropical regions of the world. The increasing resistance of Plasmodium …
many tropical and subtropical regions of the world. The increasing resistance of Plasmodium …