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Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening
British Library Online Contents | 2014| -
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem
British Library Online Contents | 2014| -
Estimation of the Intramolecular O-H···O=C Hydrogen Bond Energy via the Molecular Tailoring Approach. Part I: Aliphatic Structures
British Library Online Contents | 2014| -
In Silico Identification and Biological Evaluation of Novel Selective Serum/Glucocorticoid-Inducible Kinase 1 Inhibitors Based on the Pyrazolo-Pyrimidine Scaffold
British Library Online Contents | 2014| -
Effective Virtual Screening Strategy toward Covalent Ligands: Identification of Novel NEDD8-Activating Enzyme Inhibitors
British Library Online Contents | 2014| -
Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results
British Library Online Contents | 2014| -
Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening
British Library Online Contents | 2014| -
Identification of Novel Potential Antibiotics against Staphylococcus Using Structure-Based Drug Screening Targeting Dihydrofolate Reductase
British Library Online Contents | 2014| -
Deciphering Fine Molecular Details of Proteins' Structure and Function with a Protein Surface Topography (PST) Method
British Library Online Contents | 2014| -
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
British Library Online Contents | 2014| -
Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods
British Library Online Contents | 2014| -
Structure and Properties of the Nonface-Spiral Fullerenes T-C~3~8~0, D~3-C~3~8~4, D~3-C~4~4~0, and D~3-C~6~7~2 and Their Halma and Leapfrog Transforms
British Library Online Contents | 2014| -
Prediction of New Bioactive Molecules using a Bayesian Belief Network
British Library Online Contents | 2014| -
Crowdsourcing Yields a New Standard for Kinks in Protein Helices
British Library Online Contents | 2014| -
Experimental and Quantum Chemical Modeling Studies of the Interactions of L-Phenylalanine with Divalent Transition Metal Cations
British Library Online Contents | 2014| -
Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs
British Library Online Contents | 2014| -
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses
British Library Online Contents | 2014|
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