Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement.
Developing realistic data sets for evaluating virtual screening methods is a task that has been tackled by the cheminformatics community for many years.
Developing realistic data sets for evaluating virtual screening methods is a task that has been tackled by the cheminformatics community for many years.
Auristatins are a class of highly cytotoxic tubulin-disrupting peptides, which have shown limited therapeutic effect as free agents in clinical trials.
We previously reported Chalcone-4 (1) that binds the chemokine CXCL12, not its cognate receptors CXCR4 or CXCR7, and neutralizes its biological activity.
Protein-protein interfaces represent challenging but very promising targets to discover novel drugs with exquisite specificity profiles.
The Smoothened (Smo) receptor is a key transducer of the Hedgehog (Hh) signaling pathway, which plays a critical role in tissue maintenance and repair.
This review will focus on the construction, refinement, and validation of G Protein-coupled receptor models for the purpose of structure-based virtual screening.
We have recently proposed a macromolecular prodrug strategy for improved cancer chemotherapy based on two features (Kratz, F.
A new computational method (EpiDock) is proposed for predicting peptide binding to class I MHC proteins, from the amino acid sequence of any protein of immunological interest.
Designing synthetic vaccines from class I major histocompatibility complex (MHC)-binding antigenic peptides requires not only knowledge of the binding affinity of the designed …
Although self-restricted T cells are peptide-specific and can distinguish among closely related ligands, they have some flexibility in the recognition of sequence variants of their …