wangzhehyd / fastsmcgLinks
Data and code required to reach the main conclusions of the fastsmcg paper
☆10Updated 2 years ago
Alternatives and similar repositories for fastsmcg
Users that are interested in fastsmcg are comparing it to the libraries listed below
Sorting:
- ☆12Updated last year
- ☆20Updated 3 weeks ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆15Updated last month
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆19Updated 11 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- ☆23Updated last year
- ☆17Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Official Implementation of CompassDock☆20Updated 11 months ago
- ☆13Updated 11 months ago
- ☆12Updated last year
- ☆37Updated last year
- ☆15Updated last year
- ☆12Updated 3 months ago
- ☆16Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆11Updated 6 months ago
- ☆26Updated 2 years ago
- Transformer-based molecular generative model for antiviral drug design☆16Updated 10 months ago
- ☆17Updated 2 years ago
- ☆17Updated 3 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 10 months ago
- ☆20Updated 2 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆31Updated 2 months ago