Library Design
Chemical Space

Scaffold-Based Libraries Versus Make-on-Demand Space: A Comparative Assessment of Chemical Content.

The scaffold-based and the reaction-based approaches to virtual library creation, analyzed here using ≈1.5 million amide and sulfonamide products, generate distinct ensembles when …

Bui, L.
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Drug Design

Estimating the Similarity between Protein Pockets.

With the exponential increase in publicly available protein structures, the comparison of protein binding sites naturally emerged as a scientific topic to explain observations or …

Eguida, M.
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EU-OPENSCREEN

Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN

Abstract This work describes a collaborative effort to define and apply a protocol for the rational selection of a general-purpose screening library, to be used by the screening …

Horvath, D.
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