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Rescoring of Docking Poses under Occam’s Razor – Are there Simpler Solutions
Rescoring of Docking Poses under Occam’s Razor – Are there Simpler Solutions?
Topological Pharmacophores
Generative Topographic Mapping of Conformational Space
Generative Topographic Mapping of Conformational Space
Folding, Docking, Sampling: the challenge of (free) energy function calibration in 3D molecular modeling, and some atypical strategies borrowed from chemoinformatics
Mapping the Conformational Space of Docking Problems
Mapping of the available chemical space versus the chemical universe of lead-like compounds
Pros and Cons of Virtual Screening Based on Public “Big Data”: In Silico Mining for New Bromodomain Inhibitors
Mapping the Conformational Space of Docking Problems
Crystal structure of a xylulose 5-phosphate phosphoketolase. Insights into the substrate specificity for xylulose 5-phosphate
S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking
An Evolutionary Optimizer of libsvm Models
Computational chemogenomics: Is it more than inductive transfer?
ISIDA Property-Labelled Fragment Descriptors
Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
Local neighborhood behavior in a combinatorial library context
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
From bird’s eye views to molecular communities: two-layered visualization of structure–activity relationships in large compound data sets
Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins

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