Browsing by Subject "Virtual screening"

Now showing items 1-6 of 6

Article

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure

Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)

This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...
Article

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)

A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives ...
Article

LiSIs: An online scientific workflow system for virtual screening

Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (2015)

Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
Article

LiSIs: An online scientific workflow system for virtual screeningAAA

Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (2015)

Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
Article

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening

Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)

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), ...
Article

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines

Parmenopoulou, Vanessa; Kantsadi, Anastassia L.; Tsirkone, Vicky G.; Chatzileontiadou, Demetra S. M.; Manta, Stella; Zographos, Spyros E.; Molfeta, Christina; Archontis, Georgios Z.; Agius, Loranne; Hayes, Joseph M.; Leonidas, Demetres D.; Komiotis, Dimitris (2014)

Glycogen phosphorylase (GP) is a validated target for the development of new type 2 diabetes treatments. Exploiting the Zinc docking database, we report the in silico screening of 1888 N-acyl-β-d-glucopyranosylamines ...

Browsing by Subject "Virtual screening"

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure ﻿

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques ﻿

LiSIs: An online scientific workflow system for virtual screening ﻿

LiSIs: An online scientific workflow system for virtual screeningAAA ﻿

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening ﻿

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines ﻿

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

LiSIs: An online scientific workflow system for virtual screening

LiSIs: An online scientific workflow system for virtual screeningAAA

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening

Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines