QSAR & Combinatorial Science

Titel Veröffentlichungsdatum Sprache Zitate
Prediction of Flash Point Temperature of Pure Components Using a Quantitative Structure–Property Relationship Model2008/06/01English67
Rotaxanes and Catenanes by Click Chemistry2007/12/01English65
QSPR Studies for Solubility Parameter by Means of Genetic Algorithm‐Based Multivariate Linear Regression and Generalized Regression Neural Network2008/02/01English64
QSPR Prediction of pKa for Benzoic Acids in Different Solvents2008/05/01English61
Prediction of Melting Points for Ionic Liquids2005/06/01English60
Hydration Equilibrium Constants of Aldehydes, Ketones and Quinazolines2005/07/01English58
Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR2009/01/01English58
Application of the 1,3‐Dipolar Cycloaddition Reaction in Chemical Biology: Approaches Toward Multivalent Carbohydrates and Peptides and Peptide‐Based Polymers2007/12/01English57
Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action2007/02/01English56
From (bio)Molecules to Biohybrid Materials with the Click Chemistry Approach2007/12/01English56
Chance Correlation in Variable Subset Regression: Influence of the Objective Function, the Selection Mechanism, and Ensemble Averaging2005/11/01English56
Mechanisms of action for general and polar narcosis: A difference in dimension2003/04/01English56
Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods2009/07/01English55
Electrochemical Combinatorial Organic Syntheses Using Microflow Systems2005/08/01English54
Using Artificial Neural Networks to Boost High‐throughput Discovery in Heterogeneous Catalysis2004/11/01English52
QSAR and Mechanism of Action For Aquatic Toxicity of Cationic Surfactants2003/04/01English52
Model Studies Toward the Synthesis of Thymidine Oligonucleotides with Triazole Internucleosidic Linkages Via Iterative Cu(I)‐Promoted Azide–Alkyne Ligation Chemistry2007/12/01English51
Review of Estimation Models for Biodegradation2008/01/01English50
Quantitative Structure Activity Relationships for Predicting the Bioaccumulation of POPs in Terrestrial Food‐Webs2003/04/01English49
Recent Advances in Carbohydrate Microarrays2006/11/01English48
Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion2006/12/01English47
QSARs for the skin sensitization potential of aldehydes and related compounds2003/04/01English46
An Optimal Self‐Pruning Neural Network and Nonlinear Descriptor Selection in QSAR2009/10/01English46
Click Chemistry‐Led Advances in High Content Functional Proteomics2007/12/01English45
ADMET Property Prediction: The State of the Art and Current Challenges2006/12/01English44
Microwave‐Assisted Dimroth Rearrangement of Thiazines to Dihydropyrimidinethiones: Synthetic and Mechanistic Aspects2006/06/01English44
A Re‐evaluation of the Use of Rink, BAL, and PAL Resins and Linkers2004/04/01English44
CP‐MLR/PLS Directed Structure‐Activity Modeling of the HIV‐1 RT Inhibitory Activity of 2,3‐Diaryl‐1,3‐thiazolidin‐4‐ones2004/06/01English44
Pharmaceuticals and Personal Care Products in the Environment: Regulatory Drivers and Research Needs2003/04/01English44
Well‐Defined Poly(N‐glycosyl 1,2,3‐triazole) Multivalent Ligands: Design, Synthesis and Lectin Binding Studies2007/12/01English44