Search Results

Design of Novispirin Antimicrobial Peptides by Quantitative Structure-Activity Relationship

Authors: Taboureau, Olivier; Olsen, Ole Hvilsted; Nielsen, Jesper Duus; Raventos, Dora; Mygind, Per Holse; Kristensen, Hans-Henrik

Source: Chemical Biology & Drug Design, Volume 68, Number 1, July 2006 , pp. 48-57(10)

Publisher: Blackwell Publishing

Chemometric Characterization of Chromatographic Retention Parameters of Mesoionic 1,3,4‐Thiadiazolium‐3‐Aminides by Molecular Interaction Fields

Authors: Montanari, Maria; Gaudio, Anderson; Leitão, Andrei; de Almeida, Tânia; Montanari, Carlos

Source: Journal of Liquid Chromatography & Related Technologies, Volume 29, Number 3, Number 3/2006 , pp. 307-327(21)

Publisher: Taylor and Francis Ltd

VolSurf analysis of pharmacokinetic properties for several antifungal sesquiterpene lactones isolated from Greek Centaurea sp.

Authors: Koukoulitsa, Catherine; Geromichalos, George; Skaltsa, Helen

Source: Journal of Computer-Aided Molecular Design, Volume 19, Number 8, August 2005 , pp. 617-623(7)

Publisher: Springer

Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates

Authors: Patrizia Crivori; Ismael Zamora; Bill Speed; Christian Orrenius; Italo Poggesi

Source: Journal of Computer-Aided Molecular Design, Volume 18, Number 3, March 2004 , pp. 155-166(12)

Publisher: Springer

In Silico Prediction Models for Blood-Brain Barrier Permeation

Authors: Ecker G.F.; Noe C.R.

Source: Current Medicinal Chemistry, Volume 11, Number 12, June 2004 , pp. 1617-1528(-88)

Publisher: Bentham Science Publishers

Relationships between structure and high-throughput screening permeability of peptide derivatives and related compounds with artificial membranes: application to prediction of Caco-2 cell permeability

Authors: Ano R.; Kimura Y.; Shima M.; Matsuno R.; Ueno T.; Akamatsu M.

Source: Bioorganic and Medicinal Chemistry, Volume 12, Number 1, 2 January 2004 , pp. 257-264(8)

Publisher: Elsevier

Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries

Authors: Fontaine F.; Pastor M.; Gutiérrez-de-Terán H.; Lozano J.J.; Sanz F.

Source: Molecular Diversity, Volume 6, Number 2, 2003 , pp. 135-147(13)

Publisher: Springer

3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi

Authors: Menezes, I.R.A.; Lopes, J.C.D.; Montanari, C.A.; Oliva, G.; Pavão, F.; Castilho, M.S.; Vieira, P.C.; Pupo, M.T.

Source: Journal of Computer-Aided Molecular Design, Volume 17, Numbers 5-6, May 2003 , pp. 277-290(14)

Publisher: Springer

Predicting Passive Transport In Silico - History, Hype, Hope

Authors: Clark, D.E.; Grootenhuis, P.D.J.

Source: Current Topics in Medicinal Chemistry, Volume 3, Number 11, July 2003 , pp. 1193-1203(11)

Publisher: Bentham Science Publishers

Computational Approaches for the Prediction of Blood-Brain Barrier Permeation

Author: Sippl W.

Source: Current Medicinal Chemistry - Central Nervous System Agents, Volume 2, Number 3, September 2002 , pp. 211-227(17)

Publisher: Bentham Science Publishers

A simple model to predict blood-brain barrier permeation from 3D molecular fields

Authors: Ooms F.; Weber P.; Carrupt P.-A.; Testa B.

Source: Biochimica et Biophysica Acta (BBA)/Molecular Basis of Disease, Volume 1587, Number 2, 18 July 2002 , pp. 118-125(8)

Publisher: Elsevier

Predicting Plasticization Efficiency from Three-Dimensional Molecular Structure of a Polymer Plasticizer

Authors: Tarvainen M.; Sutinen R.; Somppi M.; Paronen P.; Poso A.

Source: Pharmaceutical Research, Volume 18, Number 12, December 2001 , pp. 1760-1766(7)

Publisher: Springer

QSAR study and VolSurf characterization of anti-HIV quinolone library

Authors: Filipponi E.; Cruciani G.; Tabarrini O.; Cecchetti V.; Fravolini A.

Source: Journal of Computer-Aided Molecular Design, Volume 15, Number 3, March 2001 , pp. 203-217(15)

Publisher: Springer

Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure-permeation relations¹

Authors: Rey S.; Caron G.; Ermondi G.; Gaillard P.; Pagliara A.; Carrupt P.-A.; Testa B.

Source: Journal of Molecular Graphics and Modelling, Volume 19, Number 6, December 2001 , pp. 521-535(15)

Publisher: Elsevier

Computational Approaches Towards the Rational Design of Drug-like Compound Libraries

Authors: Matter H.; Barighaus K-H.; Naumann T.; Klabunde T.; Pirard B.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 4, Number 6, September 2001 , pp. 453-475(23)

Publisher: Bentham Science Publishers

Molecules as complex adaptative systems: - Constrained molecular properties and their biochemical significance

Authors: Testa B.; Bojarski A.J.

Source: European Journal of Pharmaceutical Sciences, Volume 11, Supplement 2, October 2000 , pp. 3-14(12)

Publisher: Elsevier

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

Authors: Cruciani G.; Pastor M.; Guba W.

Source: European Journal of Pharmaceutical Sciences, Volume 11, Supplement 2, October 2000 , pp. 29-39(11)

Publisher: Elsevier

Molecular fields in quantitative structure-permeation relationships: the VolSurf approach

Authors: Cruciani G.; Crivori P.; Carrupt P.-A.; Testa B.

Source: Journal of Molecular Structure: THEOCHEM, Volume 503, Number 1, 9 May 2000 , pp. 17-30(14)

Publisher: Elsevier