ohuelab / PairMapLinks
PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound Transformations
☆12Updated 3 months ago
Alternatives and similar repositories for PairMap
Users that are interested in PairMap are comparing it to the libraries listed below
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 4 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆12Updated this week
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 5 months ago
- ☆11Updated last year
- Multiscale Simulation Tool for Backmapping☆18Updated 2 weeks ago
- ML-guided visual inspection for molecular docking☆18Updated 2 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 2 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
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- ☆12Updated last year
- ☆20Updated last month
- ☆17Updated 3 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- ☆22Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆21Updated last week
- Free Parametrization for Small Molecules☆36Updated this week
- ☆14Updated 3 weeks ago
- ☆25Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- Consensus pharmacophore for Drug Design☆11Updated last week
- ☆12Updated 2 years ago
- ☆16Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated last year
- ☆28Updated last year