NL MIND-BEST swMATH ID: 25864 Software Authors: García-Mera, Xerardo; Tapia, Ricardo A.; Ubeira, Florencio M. Description: NL MIND-BEST: A web server for ligands and proteins discovery—Theoretic-experimental study of proteins of Giardia lamblia and new compounds active against Plasmodium falciparum. There are many protein ligands and/or drugs described with very different affinity to a large number of target proteins or receptors. In this work, we selected Ligands or Drug-target pairs (DTPs/nDTPs) of drugs with high affinity/non-affinity for different targets. Quantitative Structure–Activity Relationships (QSAR) models become a very useful tool in this context to substantially reduce time and resources consuming experiments. Unfortunately most QSAR models predict activity against only one protein target and/or have not been implemented in the form of public web server freely accessible online to the scientific community. To solve this problem, we developed here a multi-target QSAR (mt-QSAR) classifier using the MARCH-INSIDE technique to calculate structural parameters of drug and target plus one Artificial Neuronal Network (ANN) to seek the model. The best ANN model found is a Multi-Layer Perceptron (MLP) with profile MLP 20:20-15-1:1. This MLP classifies correctly 611 out of 678 DTPs (sensitivity=90.12 Homepage: https://www.sciencedirect.com/science/article/pii/S0022519311000221 Keywords: Ligands-protein interaction; drugs-targets prediction; protein structure networks; multi-target QSAR; Markov model Related Software: Cell-PLoc; NR-2L; OligoPred; SecretP; iLoc-Virus; PseAAC; GPCR-CA; MARCH-INSIDE; Bio-AIMS; PHP; Quat-2L; GPCR-GIA; HyperChem; 2D-MH; BLAST; PSI-BLAST; Memtype-2L; Nuc-ploc; GAUSSIAN; COSMOS Cited in: 2 Documents Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year NL MIND-BEST: a web server for ligands and proteins discovery – theoretic-experimental study of proteins of Giardia lamblia and new compounds active against Plasmodium falciparum. Zbl 1405.92216González-Díaz, Humberto; Prado-Prado, Francisco; Sobarzo-Sánchez, Eduardo; Haddad, Mohamed; Maurel Chevalley, Séverine; Valentin, Alexis; Quetin-Leclercq, Joëlle; Dea-Ayuela, María A.; Gomez-Muños, María Teresa; Munteanu, Cristian R.; Torres-Labandeira, Juan José; García-Mera, Xerardo; Tapia, Ricardo A.; Ubeira, Florencio M. 2011 all top 5 Cited by 16 Authors 1 Dea-Ayuela, María A. 1 García-Mera, Xerardo 1 Gomez-Muños, María Teresa 1 González Díaz, Humberto 1 Haddad, Mohamed 1 Li, Bo 1 Li, Yao-Wang 1 Maurel Chevalley, Séverine 1 Munteanu, Cristian Robert 1 Prado-Prado, Francisco 1 Quetin-Leclercq, Joëlle 1 Sobarzo-Sánchez, Eduardo 1 Tapia, Ricardo A. 1 Torres-Labandeira, Juan José 1 Ubeira, Florencio M. 1 Valentin, Alexis Cited in 1 Serial 2 Journal of Theoretical Biology Cited in 3 Fields 2 Computer science (68-XX) 2 Biology and other natural sciences (92-XX) 1 Statistics (62-XX) Citations by Year