Erscheinungsjahr
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Blocked Inverted Indices for Exact Clustering of Large Chemical Spaces
British Library Online Contents | 2014| -
Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets
British Library Online Contents | 2014| -
Influence of Search Parameters and Criteria on Compound Selection, Promiscuity, and Pan Assay Interference Characteristics
British Library Online Contents | 2014| -
Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors
British Library Online Contents | 2014| -
Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior
British Library Online Contents | 2014| -
Theoretical Prediction of Hydrogen-Bond Basicity pK~B~H~X Using Quantum Chemical Topology Descriptors
British Library Online Contents | 2014| -
Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors
British Library Online Contents | 2014| -
LIBSA - A Method for the Determination of Ligand-Binding Preference to Allosteric Sites on Receptor Ensembles
British Library Online Contents | 2014| -
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5
British Library Online Contents | 2014| -
Including Explicit Water Molecules as Part of the Protein Structure in MM/PBSA Calculations
British Library Online Contents | 2014| -
Construction and Use of Fragment-Augmented Molecular Hasse Diagrams
British Library Online Contents | 2014| -
Extensive Consensus Docking Evaluation for Ligand Pose Prediction and Virtual Screening Studies
British Library Online Contents | 2014| -
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA
British Library Online Contents | 2014| -
Docking Server for the Identification of Heparin Binding Sites on Proteins
British Library Online Contents | 2014| -
Lid Closure Mechanism of Yarrowia lipolytica Lipase in Methanol Investigated by Molecular Dynamics Simulation
British Library Online Contents | 2014| -
g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations
British Library Online Contents | 2014| -
3D Flexible Alignment Using 2D Maximum Common Substructure: Dependence of Prediction Accuracy on Target-Reference Chemical Similarity
British Library Online Contents | 2014| -
The Use of Chlorobenzene as a Probe Molecule in Molecular Dynamics Simulations
British Library Online Contents | 2014|
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