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QSAR without borders

Chemical Society reviews, 2020-06, Vol.49 (11), p.3525-3564

2020

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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Journal of computer-aided molecular design, 2002-05, Vol.16 (5-6), p.357-369

2002

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Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Journal of medicinal chemistry, 2006-05, Vol.49 (9), p.2713-2724

2006

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Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

Bioinformatics, 2003-08, Vol.19 (12), p.1540-1548

2003

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kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications

Journal of chemical information and modeling, 2005-05, Vol.45 (3), p.777-785

2005

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QSAR Modeling of Human Serum Protein Binding with Several Modeling Techniques Utilizing Structure−Information Representation

Journal of medicinal chemistry, 2006-11, Vol.49 (24), p.7169-7181

2006

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Development and Validation of k-Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates

Journal of medicinal chemistry, 2003-07, Vol.46 (14), p.3013-3020

2003

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Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Journal of medicinal chemistry, 2002-06, Vol.45 (13), p.2811-2823

2002

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Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Journal of computational biology, 2005-07, Vol.12 (6), p.657-671

2005

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Combinatorial QSAR of Ambergris Fragrance Compounds

Journal of Chemical Information and Computer Sciences, 2004-03, Vol.44 (2), p.582-595

2004

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Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Journal of medicinal chemistry, 2002-05, Vol.45 (11), p.2294-2309

2002

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Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations

Journal of molecular biology, 2001-08, Vol.311 (4), p.625-638

2001

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Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Journal of computer-aided molecular design, 2005-04, Vol.19 (4), p.229-242

2005

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Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods

Journal of pharmaceutical sciences, 2004-10, Vol.93 (10), p.2535-2544

2004

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Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

Protein science, 1994-02, Vol.3 (2), p.345-355

1994

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Lattice protein folding with two and four-body statistical potentials

Proteins, structure, function, and bioinformatics, 2001-05, Vol.43 (2), p.161-174

2001

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Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst™ HypoGen and k-nearest neighbor QSAR methods

Journal of molecular graphics & modelling, 2004-10, Vol.23 (2), p.129-138

2004

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Simplicial Neighborhood Analysis of Protein Packing (SNAPP): A Computational Geometry Approach to Studying Proteins

Methods in Enzymology, 2003, Vol.374, p.509-544

2003

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Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking

Journal of molecular graphics & modelling, 2001-01, Vol.19 (3), p.288-296

2001

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Accurate classification of protein structural families using coherent subgraph analysis

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 2004, p.411

2004

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Do Interhelical Side Chain-Backbone Hydrogen Bonds Participate in Formation of Leucine Zipper Coiled Coils?

Proceedings of the National Academy of Sciences - PNAS, 1991-11, Vol.88 (21), p.9488-9492

1991

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The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

Proteins, structure, function, and bioinformatics, 1999-09, Vol.36 (4), p.407-418

1999

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A Conformational Change in Heparan Sulfate 3-O-Sulfotransferase-1 Is Induced by Binding to Heparan Sulfate

Biochemistry (Easton), 2004-04, Vol.43 (16), p.4680-4688

2004

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Molecular Simulations of β-Sheet Twisting

Journal of molecular biology, 1996-09, Vol.262 (2), p.283-293

1996

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Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptors

Journal of medicinal chemistry, 1999-08, Vol.42 (16), p.3041-3054

1999

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QSAR without borders

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications

QSAR Modeling of Human Serum Protein Binding with Several Modeling Techniques Utilizing Structure−Information Representation

Development and Validation of k-Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates

Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Combinatorial QSAR of Ambergris Fragrance Compounds

Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods

Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

Lattice protein folding with two and four-body statistical potentials

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst™ HypoGen and k-nearest neighbor QSAR methods

Simplicial Neighborhood Analysis of Protein Packing (SNAPP): A Computational Geometry Approach to Studying Proteins

Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking

Accurate classification of protein structural families using coherent subgraph analysis

Do Interhelical Side Chain-Backbone Hydrogen Bonds Participate in Formation of Leucine Zipper Coiled Coils?

The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

A Conformational Change in Heparan Sulfate 3-O-Sulfotransferase-1 Is Induced by Binding to Heparan Sulfate

Molecular Simulations of β-Sheet Twisting

Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptors

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