QSAR & Combinatorial Science

Titel Veröffentlichungsdatum Sprache Zitate
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models2003/04/01English1,511
Principles of QSAR models validation: internal and external2007/05/01English1,475
On Some Aspects of Variable Selection for Partial Least Squares Regression Models2008/03/01English609
Approaches to Measure Chemical Similarity – a Review2003/12/01English248
Bioorthogonal Click Chemistry: Covalent Labeling in Living Systems2007/12/01English240
Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values2008/04/01English201
On Selection of Training and Test Sets for the Development of Predictive QSAR models2006/03/01English184
A Generic QSAR for Assessing the Bioaccumulation Potential of Organic Chemicals in Aquatic Food Webs2003/04/01English151
The Generation of Dihydropyrimidine Libraries Utilizing Biginelli Multicomponent Chemistry2003/08/01English135
Structural Requirements of Angiotensin I‐Converting Enzyme Inhibitory Peptides: Quantitative Structure‐Activity Relationship Modeling of Peptides Containing 4‐10 Amino Acid Residues2006/10/01English134
Prediction of the Solubility, Activity Coefficient and Liquid/Liquid Partition Coefficient of Organic Compounds2004/11/01English128
Click Chemistry and ATRP: A Beneficial Union for the Preparation of Functional Materials2007/12/01English124
Are the Chemical Structures in Your QSAR Correct?2008/12/01English110
Prediction of the Vapor Pressure Boiling Point, Heat of Vaporization and Diffusion Coefficient of Organic Compounds2003/08/01English109
Scaffold‐Hopping: How Far Can You Jump?2006/12/01English105
Current Developments in Michael Addition‐Based Multicomponent Domino Reactions Involving 1,3‐Dicarbonyls and Derivatives2006/06/01English102
Collection of Bioactive Reference Compounds for Focused Library Design2003/10/01English101
Design of Multi‐Component Reactions: From Libraries of Compounds to Libraries of Reactions2006/06/01English95
Copper Catalyzed Azide‐Alkyne Cycloadditions on Solid Surfaces: Applications and Future Directions2007/12/01English94
Meldrum's Acid in Multicomponent Reactions: Applications to Combinatorial and Diversity‐Oriented Synthesis2006/06/01English88
Review of (Quantitative) Structure–Activity Relationships for Acute Aquatic Toxicity2008/01/01English83
The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?2005/04/01English81
High Capacity Poly(ethylene glycol) Based Amino Polymers for Peptide and Organic Synthesis2004/10/01English77
Polymer‐Supported Copper(I) Catalysts for the Experimentally Simplified Azide–Alkyne Cycloaddition2007/12/01English77
A Quantitative Structure‐Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids2005/11/01English77
Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers2009/08/01English76
Microwave‐Assisted Synthesis of Pyrimidine Libraries2004/12/01English72
Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure2009/12/01English69
QSAR Modeling of Bioconcentration Factor by theoretical molecular descriptors2003/04/01English69
Neural Network Based QSPR Study for Predicting pKa of Phenols in Different Solvents2007/03/01English69