QSAR & Combinatorial Science

Titel Veröffentlichungsdatum Sprache Zitate
Factor Analysis Scale of Generalized Amino Acid Information as the Source of a New Set of Descriptors for Elucidating the Structure and Activity Relationships of Cationic Antimicrobial Peptides2007/06/01English44
Clean Synthesis in Water: Uncatalyzed Three‐Component Condensation Reaction of 3‐Amino‐1,2,4‐triazole or 2‐Aminobenzimidazole with Aldehyde in the Presence of Activated CH‐Acids2007/09/01English43
Prediction of the Watson Characterization Factor of Hydrocarbon Components from Molecular Properties2008/06/01English43
An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors2005/10/01English43
Charting Biological and Chemical Space: PSSC and SCONP as Guiding Principles for the Development of Compound Collections Based on Natural Product Scaffolds2006/06/01English42
Computer‐Aided Prediction of Rodent Carcinogenicity by PASS and CISOC‐PSCT2009/08/01English41
Rapid Combinatorial Screening of Peptide Libraries for the Selection of Lanthanide-Binding Tags (LBTs)2005/12/01English40
Microwave‐assisted Synthesis of a 3‐Aminoimidazo[1,2‐a]‐pyridine/pyrazine Library by Fluorous Multicomponent Reactions and Subsequent Cross‐coupling Reactions2004/12/01English40
Bioconcentration potential predictions based on molecular attributes – an early warning approach for chemicals found in humans, birds, fish and wildlife2003/04/01English40
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model2007/08/01English39
Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors2003/11/01English39
Comparative Evaluation of in Silico pKa Prediction Tools on the Gold Standard Dataset2009/10/01English39
Review of Literature‐Based Quantitative Structure–Activity Relationship Models for Bioconcentration2008/01/01English39
How to Design Diverse Libraries of Solid Catalysts?2003/10/01English39
Exploring 2D and 3D QSARs of 2,4‐Diphenyl‐1,3‐oxazolines for Ovicidal Activity Against Tetranychus urticae2009/04/01English38
SmiLib v2.0: A Java‐Based Tool for Rapid Combinatorial Library Enumeration2007/03/01English38
Microwave‐assisted Cu (I) Catalyzed Solvent‐free Three Component Coupling of Aldehyde, Alkyne and Amine2004/12/01English37
Artificial Neural Networks in ADMET Modeling: Prediction of Blood–Brain Barrier Permeation2008/05/01English36
QSAR Prediction of Ozone Tropospheric Degradation2003/04/01English36
Consensus QSAR Modeling of Phosphor‐Containing Chiral AChE Inhibitors2009/07/01English35
A Mini Review of Mammalian Toxicity (Q)SAR Models2008/01/01English35
Virtual Screening and QSAR Formulations for Crystal Chemistry2005/02/01English35
Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility2008/04/01English35
Advances in Quantitative Ion Character‐Activity Relationships (QICARs): Using Metal‐Ligand Binding Characteristics to Predict Metal Toxicity2003/04/01English34
Model for Prediction of Anti‐HIV Activity of 2‐Pyridinone Derivatives Using Novel Topological Descriptor2006/10/01English34
Formation of Structural Categories to Allow for Read‐Across for Teratogenicity2009/07/01English33
Synthesis of a Library of Ciprofloxacin Analogues By Means of Sequential Organic Synthesis in Microreactors2005/08/01English33
A Combinatorial Approach to the Variable Selection in Multiple Linear Regression: Analysis of Selwood et al. Data Set – A Case Study2003/08/01English33
Kernel Functions for Attributed Molecular Graphs – A New Similarity‐Based Approach to ADME Prediction in Classification and Regression2006/04/01English33
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?2006/12/01English32