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Schneuing et al. |

DiffSBDD

21
6
Drug Design
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Step 1: Upload your data

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  • Your file can be in the following formats:pdb
    • A single protein in an pdb file.
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Step 2: Set Parameters
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Conditional full atom
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Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. This app generates small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets using AI diffusion.

Example use case: Generate ligands for a binding pocket inside a target of interest to elcit a desired therapeutic effect

Technology: E(3)-equivariant 3D-conditional diffusion

Citation:
Schneuing, A., Du, Y., Harris, C., Jamasb, A., Igashov, I., Du, W., Blundell, T., Lió, P., Gomes, C., Welling, M., Bronstein, M., Correia, B., 1é, C., Polytechnique, F. and De Lausanne (2022). STRUCTURE-BASED DRUG DESIGN WITH EQUIVARIANT DIFFUSION MODELS. [online] Available at: https://arxiv.org/pdf/2210.13695.pdf [Accessed 12 Dec. 2022].
Released:
Dec-12-2022
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