I have a 3D structure of a target protein. I have two of its inhibitors but are not suitable to develop into lead molecules. I wish to perform virtual screening against it for structure based drug design (molecular re-purposing). Are there ready-made libraries for virtual screening? How and where can one access these libraries. If such libraries are not available how one can make desired library? Kindly suggest if any literature available for beginners on library making/screening.
Hi Ameya,
You can download ligand catalogs in SDF format from most supplier websites. Other public databases can be obtained from ZINC, PubChem, NCI, etc. Creative Biostructure can perform large-scale virtual high-throughput screening against multiple public and commercial chemical databases and has created its own database on the drug-like properties of different chemical species.
Hope it helps!
Roger Davis thank you for the suggestion. One more help please. Could you please give the link for ligand catalogs in SDF format from supplier websites? Actually I am new at this. An example would be sufficient. Individual molecules I can download but I am looking for entire library of structures.
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