meddwl / psearchLinks
3D ligand-based pharmacophore modeling
☆53Updated 3 weeks ago
Alternatives and similar repositories for psearch
Users that are interested in psearch are comparing it to the libraries listed below
Sorting:
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- ☆19Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Computational Chemistry Workflows☆56Updated 3 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 last month
- 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
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆64Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Updated 8 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆49Updated 5 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆29Updated 2 years ago
- ☆25Updated 2 years ago
- ☆54Updated 8 months ago
- ☆17Updated last year
- ☆77Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Conformer multi-instance machine Learning☆59Updated 4 months ago
- Code used to mine surfaces.☆28Updated 11 months ago
- ☆42Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- ☆35Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago