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:
- ☆22Updated 2 years ago
- ☆17Updated 3 years ago
- ☆27Updated 2 years ago
- ☆11Updated 4 years ago
- Examples of MolScore implementations☆11Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Open source code for DyScore☆20Updated 2 years ago
- ☆12Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆56Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆19Updated 7 months ago
- ☆26Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 5 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- Code used to mine surfaces.☆24Updated 10 months ago
- ☆12Updated last year
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆16Updated last year
- ☆38Updated last year
- ☆29Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆61Updated 2 years ago