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of
Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
Protein Kinase C. Modeling of the Binding Site and Prediction of Binding Constants. [Erratum to document cited in CA121:29778]
Discovery of HIV-1 Integrase Inhibitors by Pharmacophore Searching
Molecular Modeling of the Three-Dimensional Structure of Dopamine 3 (D3)Subtype Receptor: Discovery of Novel and Potent D3 Ligands through a HybridPharmacophore- and Structure-Based Database Searching Approach
The PDBbind Database: Collection ofBinding Affinities for Protein−LigandComplexes with KnownThree-Dimensional Structures
M-Score: A Knowledge-Based Potential Scoring Function Accounting for Protein AtomMobility
Design, Synthesis, and Evaluation of Potent and Selective Ligands for the Dopamine 3 (D3) Receptor with a Novel in Vivo Behavioral Profile
Design, Synthesis, and Evaluation of Tricyclic, Conformationally Constrained Small-Molecule Mimetics of Second Mitochondria-Derived Activator of Caspases
Acylpyrogallols as Inhibitors of Antiapoptotic Bcl-2 Proteins
Design of Small-Molecule Peptidic and Nonpeptidic Smac Mimetics
Binding Free Energy Contributions of Interfacial Waters inHIV-1 Protease/Inhibitor Complexes
Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures ofProtein−Ligand Complexes
Structure-Based Approach for the Discovery of Bis-benzamidines as NovelInhibitors of Matriptase
Competitive and Reversible Binding of a Guest Molecule to Its Host in Aqueous Solutionthrough Molecular Dynamics Simulation: Benzyl Alcohol/β-Cyclodextrin System
(α/β+α)-Peptide Antagonists of BH3 Domain/Bcl-xLRecognition: Toward General Strategies for Foldamer-BasedInhibition of Protein−Protein Interactions
Computational Elucidation of the Structural Basis of Ligand Binding to the Dopamine 3Receptor through Docking and Homology Modeling
Structure-Based Design of Potent Non-Peptide MDM2 Inhibitors
Web-Based Tools for Mining the NCI Databases for Anticancer Drug Discovery
Synthesis and Biology of the Conformationally Restricted ACPD Analogue,2-Aminobicyclo[2.1.1]hexane-2,5-dicarboxylic Acid-I, a Potent mGluR Agonist
Comparative Evaluation of 11 Scoring Functions for Molecular Docking
Discovery of Embelin as a Cell-Permeable, Small-Molecular Weight Inhibitor ofXIAP through Structure-Based Computational Screening of a TraditionalHerbal Medicine Three-Dimensional Structure Database
The PDBbind Database: Methodologies and Updates
Small Molecule Inhibitors of the MDM2-p53 InteractionDiscovered by Ensemble-Based Receptor Models
Design, Synthesis, and Characterization of a Potent,Nonpeptide, Cell-Permeable, Bivalent Smac Mimetic ThatConcurrently Targets Both the BIR2 and BIR3 Domains inXIAP
Discovery of a Nanomolar Inhibitor of theHuman Murine Double Minute 2 (MDM2)−p53Interaction through an Integrated, VirtualDatabase Screening Strategy
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