brueckna2020 / MDFitLinks
Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
☆19Updated last year
Alternatives and similar repositories for MDFit
Users that are interested in MDFit are comparing it to the libraries listed below
Sorting:
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- ☆48Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆66Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆65Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- The public versio☆58Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Fully automated high-throughput MD pipeline☆61Updated last week
- Thompson Sampling☆69Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated 3 weeks ago
- ☆68Updated 11 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated last month
- ☆32Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Kinase-focused fragment library☆65Updated this week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆13Updated 4 months ago
- ☆57Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated 2 weeks ago