dc.contributor.author | Melagraki, G. | en |
dc.contributor.author | Afantitis, Antreas | en |
dc.contributor.author | Sarimveis, H. | en |
dc.contributor.author | Koutentis, Panayiotis Andreas | en |
dc.contributor.author | Markopoulos, J. | en |
dc.contributor.author | Igglessi-Markopoulou, O. | en |
dc.creator | Melagraki, G. | en |
dc.creator | Afantitis, Antreas | en |
dc.creator | Sarimveis, H. | en |
dc.creator | Koutentis, Panayiotis Andreas | en |
dc.creator | Markopoulos, J. | en |
dc.creator | Igglessi-Markopoulou, O. | en |
dc.date.accessioned | 2019-11-21T06:21:26Z | |
dc.date.available | 2019-11-21T06:21:26Z | |
dc.date.issued | 2007 | |
dc.identifier.issn | 0920-654X | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/55847 | |
dc.description.abstract | This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), classification and virtual screening techniques. First, a linear QSAR model was developed using Multiple Linear Regression (MLR) Analysis, while the Elimination Selection-Stepwise Regression (ES-SWR) method was adopted for selecting the most suitable input variables. The predictive activity of the model was evaluated using an external validation set and the Y-randomization technique. Based on the selected descriptors, the Support Vector Machines (SVM) classification technique was utilized to classify data into two categories: "actives" or "non-actives". Several attempts were made to optimize the scaffold of most potent compounds by inducing various structural modifications. Potential derivatives with improved activities were identified, as they were classified "actives" by the SVM classifier. Their activities were estimated using the produced MLR model. A detailed analysis on the model applicability domain defined the compounds, whose estimations can be accepted with confidence. © Springer Science+Business Media, LLC 2007. | en |
dc.source | Journal of computer-aided molecular design | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-34247340197&doi=10.1007%2fs10822-007-9112-4&partnerID=40&md5=fd9fe08afa18693d93ce734116ab3345 | |
dc.subject | article | en |
dc.subject | controlled study | en |
dc.subject | prediction | en |
dc.subject | priority journal | en |
dc.subject | unclassified drug | en |
dc.subject | drug screening | en |
dc.subject | binding affinity | en |
dc.subject | Drug Design | en |
dc.subject | Classification | en |
dc.subject | mathematical analysis | en |
dc.subject | process optimization | en |
dc.subject | drug potency | en |
dc.subject | QSAR | en |
dc.subject | quantitative structure activity relation | en |
dc.subject | Quantitative Structure-Activity Relationship | en |
dc.subject | Virtual screening | en |
dc.subject | Models, Molecular | en |
dc.subject | drug structure | en |
dc.subject | support vector machine | en |
dc.subject | multiple linear regression analysis | en |
dc.subject | Piperidines | en |
dc.subject | Urea | en |
dc.subject | 4 amino 2 biarylurea | en |
dc.subject | biaryl piperidine | en |
dc.subject | drug classification | en |
dc.subject | external validity | en |
dc.subject | hormone receptor blocking agent | en |
dc.subject | MCH1R | en |
dc.subject | melanin concentrating hormone receptor blocking agent | en |
dc.subject | piperidine derivative | en |
dc.subject | Receptors, Somatostatin | en |
dc.subject | SVM | en |
dc.subject | tetrahydroisoquinoline | en |
dc.subject | urea derivative | en |
dc.title | Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1007/s10822-007-9112-4 | |
dc.description.volume | 21 | |
dc.description.issue | 5 | |
dc.description.startingpage | 251 | |
dc.description.endingpage | 267 | |
dc.author.faculty | 002 Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Χημείας / Department of Chemistry | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :28</p> | en |
dc.source.abbreviation | J.Comp.-Aided Mol.Des. | en |
dc.contributor.orcid | Koutentis, Panayiotis Andreas [0000-0002-4652-7567] | |
dc.contributor.orcid | Afantitis, Antreas [0000-0002-0977-8180] | |
dc.contributor.orcid | Igglessi-Markopoulou, O. [0000-0002-7683-8526] | |
dc.gnosis.orcid | 0000-0002-4652-7567 | |
dc.gnosis.orcid | 0000-0002-0977-8180|0000-0002-7683-8526 | |