PNNL-CompBio / 3D_ScaffoldLinks
☆25Updated 3 years ago
Alternatives and similar repositories for 3D_Scaffold
Users that are interested in 3D_Scaffold are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 years ago
- ☆20Updated 2 years ago
- ☆17Updated 2 years ago
- ☆12Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 5 months ago
- Open source code for DyScore☆20Updated 2 years ago
- ☆55Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Examples of MolScore implementations☆10Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆19Updated last year
- ☆51Updated 4 months ago
- ☆16Updated 11 months ago
- ☆12Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆16Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆25Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆39Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- ☆12Updated 4 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last week
- ☆56Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year