sekijima-lab / DiffInt
☆16Updated 6 months ago
Alternatives and similar repositories for DiffInt:
Users that are interested in DiffInt are comparing it to the libraries listed below
- ☆15Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆26Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 2 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 9 months ago
- ☆12Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- ☆12Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆22Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- ☆12Updated 9 months ago
- Screening protocol with AUTODOCK-GPU☆10Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆12Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 8 months ago
- ☆33Updated 11 months ago
- ☆22Updated 6 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆47Updated last month
- Python API for Pharmer☆11Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- ☆14Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year