fimrie / DEVELOPLinks
☆14Updated 3 years ago
Alternatives and similar repositories for DEVELOP
Users that are interested in DEVELOP are comparing it to the libraries listed below
Sorting:
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆16Updated 3 years ago
- ☆13Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆12Updated 5 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Energy minimization post-processing used in PoseBusters☆12Updated 5 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- ☆20Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆26Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆17Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆46Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 4 years ago
- ☆28Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago