Latest papers

Osmotin from Calotropis procera latex: New insights into structure and antifungal properties

From activity cliffs to activity ridges: informative data structures for SAR analysis.

Large-scale similarity search profiling of ChEMBL compound data sets.

NMR-based metabolomics reveals that conjugated double bond content and lipid storage efficiency in HepG2 cells are affected by fatty acid cis/trans configuration and chain length.

A data mining method to facilitate SAR transfer.

Receptors: clicking class B GPCR ligands.

Benzoxaboroles: a new class of potential drugs for human African trypanosomiasis.

Oxime-based click chemistry in the development of 3-isoxazolecarboxylic acid containing inhibitors of Yersinia pestis protein tyrosine phosphatase, YopH.

Study of structure-activity relationship in Aurein 1.2 analogs.

Catechol polymers for pH-responsive, targeted drug delivery to cancer cells.

Structural basis of chemokine sequestration by CrmD, a poxvirus-encoded tumor necrosis factor receptor.

Interactions of drugs and toxins with permeant ions in potassium, sodium, and calcium channels.

Crystallography of a Lewis-binding norovirus, elucidation of strain-specificity to the polymorphic human histo-blood group antigens.

Extraction of discontinuous structure-activity relationships from compound data sets through particle swarm optimization.

Lead optimization of aryl and aralkyl amine-based triazolopyrimidine inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase with antimalarial activity in mice.

Structural diversity repertoire of gene silencing small interfering RNAs.

Synthesis and biological characterization of arylomycin B antibiotics.

Veraguamides A-G, cyclic hexadepsipeptides from a dolastatin 16-producing cyanobacterium Symploca cf. hydnoides from Guam.

Meet me halfway: when genomics meets structural bioinformatics.

Resorcylic acid lactones with cytotoxic and NF-kappaB inhibitory activities and their structure-activity relationships.