About: Pharmaceutical Modeling

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Attributs	Valeurs
type	Concept
rdfs:label	Pharmaceutical Modeling
skos:inScheme	document-subtype-name
is Subject of	Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments Computationally Identified Novel Diphenyl- and Phenylpyridine Androgen Receptor Antagonist Structures Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening Docking Ligands into Flexible and Solvated Macromolecules. 2. Development and Application of Fitted 1.5 to the Virtual Screening of Potential HCV Polymerase Inhibitors Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape Generalized Proteochemometric Model of Multiple Cytochrome P450 Enzymes and Their Inhibitors Global Bayesian Models for the Prioritization of Antitubercular Agents Optimal Drug Cocktail Design: Methods for Targeting Molecular Ensembles and Insights from Theoretical Model Systems Delineation of Agonist Binding to the Human Histamine H4 Receptor Using Mutational Analysis, Homology Modeling, and ab Initio Calculations Molecular Docking of Cathepsin L Inhibitors in the Binding Site of Papain Fingerprint Directed Scaffold Hopping for Identification of CCR2 Antagonists Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques Enhancement of Ordinal CoMFA by Ridge Logistic Partial Least Squares Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening Active Site Pressurization: A New Tool for Structure-Guided Drug Design and Other Studies of Protein Flexibility Volatile Anesthetic Binding to Proteins Is Influenced by Solvent and Aliphatic Residues Design of Multi-Binding-Site Inhibitors, Ligand Efficiency,and Consensus Screening of Avian Influenza H5N1 Wild-Type Neuraminidaseand of the Oseltamivir-Resistant H274Y Variant 3D QSAR/CoMFA and CoMSIA Studies on Antileukemic Steroidal Esters Coupled with Conformationally Flexible Nitrogen Mustards Investigation of MM-PBSA Rescoring of Docking Poses Accurate and Interpretable Computational Modeling of Chemical Mutagenicity An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors Using Buriedness To Improve Discrimination between Actives and Inactives in Docking Development and Validation of AMANDA, a New Algorithm for Selecting Highly Relevant Regions in Molecular Interaction Fields Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC50 Training Data Homology Model-Based Virtual Screening for GPCR Ligands Using Docking and Target-Biased Scoring pKa Prediction of Monoprotic Small Molecules the SMARTS Way Structure-Based Approach for the Study of Estrogen Receptor Binding Affinity and Subtype Selectivity Probing the Structures of Leishmanial Farnesyl Pyrophosphate Synthases: Homology Modeling and Docking Studies Receptor-Based Modeling and 3D-QSAR for a Quantitative Production of the Butyrylcholinesterase Inhibitors Based on Genetic Algorithm Docking to RNA via Root-Mean-Square-Deviation-Driven Energy Minimization with Flexible Ligands and Flexible Targets Virtual Screening Using PLS Discriminant Analysis and ROC Curve Approach: An Application Study on PDE4 Inhibitors 3D-QSAR CoMFA of a Series of DABO Derivatives as HIV-1 Reverse Transcriptase Non-Nucleoside Inhibitors Molecule Kernels: A Descriptor- and Alignment-Free Quantitative Structure-Activity Relationship Approach Studies of the Mechanism of Selectivity of Protein Tyrosine Phosphatase 1B (PTP1B) Bidentate Inhibitors Using Molecular Dynamics Simulations and Free Energy Calculations Predicting the Accuracy of Ligand Overlay Methods with Random Forest Models Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the α/β-Tubulin Isoforms Using Molecular Docking, 3D-QSAR, and Cluster Analysis for Screening Structurally Diverse Data Sets of Pharmacological Interest Membrane-Interaction Quantitative Structure−Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism Kinase-Targeted Library Design through the Application of the PharmPrint Methodology

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