Erscheinungsjahr
Medientyp
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Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines
British Library Online Contents | 2014| -
Bridging the Gap between the Nanostructural Organization and Macroscopic Interfacial Rheology of Amyloid Fibrils at Liquid Interfaces
British Library Online Contents | 2014| -
Kinetic Characterization of Fragment Binding in AmpC beta -Lactamase by High-Throughput Molecular Simulations
British Library Online Contents | 2014| -
Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations
British Library Online Contents | 2014| -
Are Bigger Data Sets Better for Machine Learning? Fusing Single-Point and Dual-Event Dose Response Data for Mycobacterium tuberculosis
British Library Online Contents | 2014| -
Molecular Mechanism of Selective Binding of Peptides to Silicon Surface
British Library Online Contents | 2014| -
Computational Prediction of a Putative Binding Site on Drp1: Implications for Antiparkinsonian Therapy
British Library Online Contents | 2014| -
sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements
British Library Online Contents | 2014| -
Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set
British Library Online Contents | 2014| -
Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors
British Library Online Contents | 2014| -
Chemical Structure Elucidation from ^1^3C NMR Chemical Shifts: Efficient Data Processing Using Bipartite Matching and Maximal Clique Algorithms
British Library Online Contents | 2014| -
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors
British Library Online Contents | 2014| -
Automated Design of Realistic Organometallic Molecules from Fragments
British Library Online Contents | 2014| -
Modules Identification in Protein Structures: The Topological and Geometrical Solutions
British Library Online Contents | 2014| -
Catalytic Mechanism of L,D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs
British Library Online Contents | 2014| -
Experimental and Computational Prediction of Glass Transition Temperature of Drugs
British Library Online Contents | 2014| -
Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein-Protein Interactions?
British Library Online Contents | 2014| -
Discovery of FDA-Approved Drugs as Inhibitors of Fatty Acid Binding Protein 4 Using Molecular Docking Screening
British Library Online Contents | 2014| -
Effect of Solvent on Drug Release and a Spray-Coated Matrix of a Sirolimus-Eluting Stent Coated with Poly(lactic-co-glycolicacid)
British Library Online Contents | 2014| -
Controlling Interfacial Film Formation in Mixed Polymer-Surfactant Systems by Changing the Vapor Phase
British Library Online Contents | 2014| -
Insights into the Relationship between CO~2 Switchability and Basicity: Examples of Melamine and Its Derivatives
British Library Online Contents | 2014| -
Hybrid Nanoparticles by Step-Growth Sonogashira Coupling in Disperse Systems
British Library Online Contents | 2014| -
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block
British Library Online Contents | 2014| -
Flexibility and Explicit Solvent in Molecular-Dynamics-Based Docking of Protein-Glycosaminoglycan Systems
British Library Online Contents | 2014| -
Computational Prediction and Validation of an Expert's Evaluation of Chemical Probes
British Library Online Contents | 2014| -
Combining Ligand- and Structure-BAsed Approaches for the Discovery of New Inhibitors of the EPHA2-ephrin-A1 Interaction
British Library Online Contents | 2014| -
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
British Library Online Contents | 2014| -
Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys
British Library Online Contents | 2014| -
Computational Analysis of Negative and Positive Allosteric Modulator Binding and Function in Metabotropic Glutamate Receptor 5 (In)Activation
British Library Online Contents | 2014| -
De Novo Design of Multitarget Ligands with an Iterative Fragment-Growing Strategy
British Library Online Contents | 2014| -
Structure-Based Multiscale Approach for Identification of Interaction Partners of PDZ Domains
British Library Online Contents | 2014| -
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis
British Library Online Contents | 2014| -
CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations
British Library Online Contents | 2014| -
Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application
British Library Online Contents | 2014| -
Does a More Precise Chemical Description of Protein-Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
British Library Online Contents | 2014| -
Pharmacophore-Based Virtual Screening and Experimental Validation of Novel Inhibitors against Cyanobacterial Fructose-1,6-/Sedoheptulose-1,7-bisphosphatase
British Library Online Contents | 2014| -
Drug-Disease Association and Drug-Repositioning Predictions in Complex Diseases Using Causal Inference-Probabilistic Matrix Factorization
British Library Online Contents | 2014| -
Molecular Modeling of Exquisitely Selective c-Met Inhibitors through 3D-QSAR and Molecular Dynamics Simulations
British Library Online Contents | 2014| -
Molecular Dynamics Simulations of Complex Mixtures Aimed at the Preparation of Naproxen-Imprinted Xerogels
British Library Online Contents | 2014| -
Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity
British Library Online Contents | 2014| -
Serendipitous Discovery of Short Peptides from Natural Products as Tyrosinase Inhibitors
British Library Online Contents | 2014| -
Hydrophilic/Hydrophobic Film Patterning by Photodegradation of Self-Assembled Alkysilane Multilayers and Its Applications
British Library Online Contents | 2014| -
Preparation, Photophysical Characterization, and Modeling of LDS722/Laponite 2D-Ordered Hybrid Films
British Library Online Contents | 2014| -
Microwetting of Supported Graphene on Hydrophobic Surfaces Revealed by Polymerized Interfacial Femtodroplets
British Library Online Contents | 2014|
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