karanicolaslab / combichemLinks
Virtual screening approach for fragments selection and merging to lead-like compounds
☆13Updated 3 years ago
Alternatives and similar repositories for combichem
Users that are interested in combichem are comparing it to the libraries listed below
Sorting:
- ☆12Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆16Updated 11 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆10Updated 5 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- ☆13Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years 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…☆16Updated last year
- Code used to mine surfaces.☆15Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆25Updated last year
- ☆26Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- ☆17Updated last year
- ☆25Updated 11 months ago
- ☆34Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 10 months ago
- ☆48Updated last month
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆19Updated last month
- ☆21Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- ☆14Updated 3 years ago