meddwl / psearchLinks
3D ligand-based pharmacophore modeling
☆52Updated 8 months ago
Alternatives and similar repositories for psearch
Users that are interested in psearch are comparing it to the libraries listed below
Sorting:
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- ☆77Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- ☆25Updated last year
- An open library to work with pharmacophores.☆48Updated 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 3 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- ☆17Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Updated 4 years ago
- ☆47Updated 5 years ago
- ☆62Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆56Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆19Updated 3 years ago
- ☆53Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆35Updated last year
- ☆17Updated 3 years ago
- Open-source online virtual screening tools for large databases☆35Updated 3 weeks ago
- ☆29Updated 2 years ago
- ☆55Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago