HITS-MCM / tauRAMDLinks
Computation of the drug-target relative residence times from RAMD simulations
☆21Updated last year
Alternatives and similar repositories for tauRAMD
Users that are interested in tauRAMD are comparing it to the libraries listed below
Sorting:
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆41Updated 3 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- ☆25Updated 2 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 8 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 4 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Updated 11 months ago
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆12Updated last year
- Entropy from PDB conformational ensembles☆13Updated last year
- ☆69Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- ☆18Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆40Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆31Updated 2 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆51Updated last year
- 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
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Updated 2 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Updated last month
- ☆35Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32Updated 8 months ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆17Updated 3 years ago