Acellera / quantumbind_rbfeLinks
Input files and binding free energy values from our benchmark with QuantumBind-RBFE
☆16Updated 9 months ago
Alternatives and similar repositories for quantumbind_rbfe
Users that are interested in quantumbind_rbfe are comparing it to the libraries listed below
Sorting:
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Updated 10 months ago
- Free Parametrization for Small Molecules☆50Updated this week
- Multiscale Simulation Tool for Backmapping☆22Updated last week
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Weighted Ensemble Data Analysis and Plotting☆25Updated last month
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated 3 months ago
- ☆13Updated 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…☆17Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆15Updated last year
- ☆27Updated 11 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- ☆13Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 10 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 7 months ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Updated 2 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Entropy from PDB conformational ensembles☆13Updated last year
- ☆13Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 months ago
- Energy minimization post-processing used in PoseBusters☆14Updated 10 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago