Welcome to ChemWare:



Virtual combinatorial chemistry allows one to create novel compounds for virtual screening and drug discovery. However, synthetic feasibility is essential. This server offers you the following virtual compound libraries of synthetically feasible small molecules:

TIN

- TIN Is Non-commercial and freely available virtual compound collection of multicomponent 'one-pot' diversity-orientated synthesis products.

- Possible reactants were selected from the Sigma-Aldrich catalogue, and used to enumerate the synthetic products from 20 core scaffolds. The 28 million products can be downloaded in SDF, MOL2 (Tripos), MDB (MOE) or SMILES format. A 2D search facility uses OpenBabel to search all structures.

- For synthesis of any of these compounds please contact Dr Anthony J. Chubb (chubbant@gmail.com ).

        Please cite: J Chem Inf Model. 2011 Apr 15. PMID:21495663
        http://pubs.acs.org/doi/abs/10.1021/ci100443x

CycloPs

- A cyclic peptide enumerator that includes both natural and non-natural amino acids that can be included in Solid Phase Peptide Synthesis.

- The original site is here: http://bioware.ucd.ie/~compass/biowareweb/

- For queries regarding CycloPs please contact Fergal Duffy (fergal.duffy@ucd.ie)

        Please cite: J Chem Inf Model. 2011 Apr 25;51(4):829-36. doi: 10.1021/ci100431r. PMID:2143464.
        http://pubs.acs.org/doi/abs/10.1021/ci100431r

Genomes2Drugs

- Genomes2Drugs ranks sequences to identify proteins that are (i) homologous to previously crystallized proteins or (ii) targets of known drugs, but are (iii) not homologous to human proteins.

- For queries regarding Genomes2Drugs please contact Dr Anthony J. Chubb (chubbant@gmail.com ).

        Please cite: PLoS ONE 4(7): e6195. doi:10.1371/journal.pone.0006195
        http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0006195

If you are a new user please register to login. Your email address will be used to notify you when the search is finished. All personal information will remain confidential and will not be given to third parties.


Contact Site Administrator: chubbant@gmail.com

Member Login


Username


Password


I forgot my password!




Not a member yet? Sign Up!


Username(at least 6 characters with no spaces)


Password


Email