francescopatane96 / Computer_aided_drug_discovery_kitLinks
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
☆22Updated 2 years ago
Alternatives and similar repositories for Computer_aided_drug_discovery_kit
Users that are interested in Computer_aided_drug_discovery_kit are comparing it to the libraries listed below
Sorting:
- Thompson Sampling☆71Updated 3 months ago
- ☆52Updated 4 months ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆47Updated this week
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 5 months ago
- The public versio☆61Updated 2 years ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆56Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆61Updated this week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 8 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- De novo drug design with deep interactome learning☆36Updated 2 months ago
- 3D_Molecular_Generation☆98Updated 8 months ago
- ☆67Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆76Updated last month
- 3D pharmacophore signatures and fingerprints☆106Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- rdkit scripts making life easier☆70Updated 4 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- ☆83Updated 11 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Kinase-focused fragment library☆65Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆62Updated last year
- ☆93Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Ligand bioactivity prediction☆58Updated last year