A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design
Authors/Creators
-
1.
École Polytechnique Fédérale de Lausanne
Description
Accompanying data for "A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design". LDDM is a pocket-conditioned generative model that supports a broad range of molecular modeling tasks within a single model. Code is released on here.
The release contains two checkpoints with different licenses. The main checkpoint lddm.ckpt was partially trained on BindingNet which was published with a more restrictive CC-BY-NC 4.0 license. The checkpoint without BindingNet (lddm_CDBB.ckpt), and all other files, are released under MIT License.
This record also contains a small chemical space of 44,944 building blocks and three reactions derived from SynSpace, with precomputed reaction-to-building-block mappings. Building blocks are curated from Mcule's supplier catalog of 5 December 2022 and reaction rules from Hartenfeller et al..
Files
building_blocks.csv
Files
(587.2 MB)
| Name | Size | |
|---|---|---|
|
md5:d4a9dc182a3e808eb213f9fdb2839674
|
2.7 MB | Preview Download |
|
md5:f402d08a3577bbddef4a63b2a0be7b46
|
4.7 MB | Download |
|
md5:7f11f7a15bbdf84b1a08a60fd3ad9f2f
|
168.3 MB | Download |
|
md5:f79225b6b71af5d042a06265e666afdf
|
168.5 MB | Download |
|
md5:a2fd5bf9ba4162819c3d27503b960d6a
|
238.5 MB | Download |
|
md5:85669b7a5d7a746aa32cbce6c80723a0
|
3.6 MB | Preview Download |
|
md5:8f73fb05f754a8d76e1eec52ac63e4e8
|
1.0 MB | Download |
|
md5:fa29aabc3dc1ce6e698441ac6dc4f5db
|
722 Bytes | Preview Download |