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Extreme Gradient Boosting as a Method for Quantitative Structure–Activity Relationships
American Chemical Society | 2016| -
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| -
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction
American Chemical Society | 2020| -
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
American Chemical Society | 2020|
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