QSAR and Combinatorial Science

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606(top 50%)

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13.9K(top 20%)

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56(top 10%)

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#	Title	Journal	Year	Citations
1	Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies	QSAR and Combinatorial Science	1988	743
2	Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems	QSAR and Combinatorial Science	1993	311
3	MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program	QSAR and Combinatorial Science	1992	281
4	Validation of QSAR's	QSAR and Combinatorial Science	1991	266
5	A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKas	QSAR and Combinatorial Science	1995	265
6	The Probability of Chance Correlation Using Partial Least Squares (PLS)	QSAR and Combinatorial Science	1993	256
7	Multivariate structure-activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method	QSAR and Combinatorial Science	1984	219
8	The Measurement of Partition Coefficients	QSAR and Combinatorial Science	1988	205
9	A Shape Index from Molecular Graphs	QSAR and Combinatorial Science	1985	192
10	A Comparison of Some Measures for the Determination of Inter-Molecular Structural Similarity Measures of Inter-Molecular Structural Similarity	QSAR and Combinatorial Science	1986	177
11	Estimation of Caco-2 Cell Permeability using Calculated Molecular Descriptors	QSAR and Combinatorial Science	1996	165
12	pH‐Metric log P. Part 1. Difference Plots for Determining Ion‐Pair Octanol‐Water Partition Coefficients of Multiprotic Substances	QSAR and Combinatorial Science	1992	143
13	SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors	QSAR and Combinatorial Science	1997	141
14	The Electrotopological State: An Atom Index for QSAR	QSAR and Combinatorial Science	1991	134
15	BuildQSAR: A New Computer Program for QSAR Analysis	QSAR and Combinatorial Science	2000	131
16	QSAR in Toxicology. 1. Prediction of Aquatic Toxicity	QSAR and Combinatorial Science	1995	123
17	A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases	QSAR and Combinatorial Science	1995	110
18	Principal Properties for Aromatic Substituents. A Multivariate Approach for Design in QSAR	QSAR and Combinatorial Science	1989	108
19	Multivariate Parametrization of 55 Coded and Non-Coded Amino Acids	QSAR and Combinatorial Science	1989	107
20	Calculation Procedures for Molecular Lipophilicity: a Comparative Study	QSAR and Combinatorial Science	1996	107
21	Systematic QSAR Procedures with Quantum Chemical Descriptors	QSAR and Combinatorial Science	1987	106
22	Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.	QSAR and Combinatorial Science	2002	105
23	Complete Thermodynamic Description of H-Bonding in the Framework of Multiplicative Approach	QSAR and Combinatorial Science	1992	103
24	Parameter Based Methods for Compound Selection from Chemical Databases	QSAR and Combinatorial Science	1996	101
25	A Chemically Intuitive Molecular Index Based on the Eigenvalues of a Modified Adjacency Matrix	QSAR and Combinatorial Science	1997	96
26	Shape Indexes of Orders One and Three from Molecular Graphs	QSAR and Combinatorial Science	1986	95
27	Multivariate Discrimination between Modes of Toxic Action of Phenols	QSAR and Combinatorial Science	2002	93
28	A QSAR Approach for Estimating the Aquatic Toxicity of Soft Electrophiles [QSAR for Soft Electrophiles]	QSAR and Combinatorial Science	1993	90
29	Variable Selection in QSAR Studies. I. An Evolutionary Algorithm	QSAR and Combinatorial Science	1994	89
30	Distinguishing Atom Differences in a Molecular Graph Shape Index	QSAR and Combinatorial Science	1986	86
31	Use of Support Vector Machine in Pattern Classification: Application to QSAR Studies	QSAR and Combinatorial Science	2001	86
32	Analysis of a Large Structure-Activity Data Set Using Recursive Partitioning	QSAR and Combinatorial Science	1997	85
33	Free Wilson Analysis. Theory, Applications and its Relationship to Hansch Analysis	QSAR and Combinatorial Science	1988	79
34	Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution	QSAR and Combinatorial Science	1994	79
35	Quantum-chemical Descriptors for Estimating the Acute Toxicity of Electrophiles to the Fathed minnow (Pimephales promelas): An Analysis Based on Molecular Mechanisms	QSAR and Combinatorial Science	1996	77
36	Determination of Log Poctby High-Performance Liquid Chromatography, and its Application in the Study of Quantitative Structure-Activity Relationships	QSAR and Combinatorial Science	1986	75
37	From Narcosis to Hyperspace: The History of QSAR	QSAR and Combinatorial Science	2002	74
38	Three-Dimensional Quantitative Structure Activity Relationship for Cyp2d6 Substrates	QSAR and Combinatorial Science	2002	74
39	Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 2: Application to Amines, Anilines and Various Nitrogen Containing Heterocyclic Compounds.	QSAR and Combinatorial Science	2002	73
40	Inhibition of Oral Bacteria by Phenolic Compounds. Part 1. QSAR Analysis using Molecular Connectivity	QSAR and Combinatorial Science	1998	70
41	Amino Acids Characterization by GRID and Multivariate Data Analysis	QSAR and Combinatorial Science	1993	69
42	An Index of Molecular Flexibility from Kappa Shape Attributes	QSAR and Combinatorial Science	1989	68
43	D-Optimal Designs in QSAR	QSAR and Combinatorial Science	1993	68
44	3D-modelling and Prediction by WHIM Descriptors. Part 6. Application of WHIM Descriptors in QSAR Studies	QSAR and Combinatorial Science	1997	65
45	A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines	QSAR and Combinatorial Science	1999	65
46	Model Solvent Systems for QSAR Part I. Propylene Glycol Dipelargonate (PGDP). A new Standard Solvent for use in Partition Coefficient Determination	QSAR and Combinatorial Science	1989	63
47	Identification of Diverse Database Subsets using Property-Based and Fragment-Based Molecular Descriptions	QSAR and Combinatorial Science	2002	63
48	Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices	QSAR and Combinatorial Science	1997	62
49	QSAR Study of the Toxicity of Nitrobenzenes toTetrahymena pyriformis	QSAR and Combinatorial Science	1995	61
50	Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters	QSAR and Combinatorial Science	2000	61

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