Genentech / cremp
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning
☆13Updated 8 months ago
Alternatives and similar repositories for cremp:
Users that are interested in cremp are comparing it to the libraries listed below
- ☆37Updated 6 months ago
- ☆16Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- ☆22Updated 8 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆15Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆34Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆22Updated 4 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆12Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆21Updated 2 months ago
- Introduction to cyclic peptide simulations and our group's protocols.☆11Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆41Updated last month
- ☆20Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- ☆45Updated 4 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated this week