prescient-design / StrainReliefLinks
☆23Updated last week
Alternatives and similar repositories for StrainRelief
Users that are interested in StrainRelief are comparing it to the libraries listed below
Sorting:
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years 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
- ☆27Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 2 months ago
- ☆17Updated 4 months ago
- ☆17Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆51Updated 5 months ago
- Code Space of SynLlama☆29Updated 4 months ago
- ☆47Updated 5 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆55Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- ☆25Updated 7 months ago
- ☆11Updated last year
- ☆26Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆17Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago