Genentech / cremp
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
☆11Updated 7 months ago
Alternatives and similar repositories for cremp:
Users that are interested in cremp are comparing it to the libraries listed below
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆50Updated 2 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- ☆15Updated 8 months ago
- ☆12Updated last year
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 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
- Machine learning accelerated docking screens☆38Updated 2 months ago
- ☆27Updated 9 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…☆13Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆46Updated 4 months ago
- Pocket dynamics analysis tool☆12Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- ☆25Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆23Updated 2 years ago
- ☆45Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago