Implementation of Shape and Electrostatic similarity metric in deepFMPO.
☆46Jan 27, 2022Updated 4 years ago
Alternatives and similar repositories for deepFMPOv3D
Users that are interested in deepFMPOv3D are comparing it to the libraries listed below
Sorting:
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- ☆13Nov 26, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- ☆22Mar 11, 2023Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆17Jun 16, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- ☆17Mar 23, 2021Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆130Mar 16, 2023Updated 2 years ago
- Code used to mine surfaces.☆28Feb 23, 2025Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆206Sep 22, 2023Updated 2 years ago
- ☆57Mar 14, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- ☆13Oct 9, 2024Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago