wzxxxx / Prompt-MolOpt
a multi-property optimization method.
☆32Updated 4 months ago
Alternatives and similar repositories for Prompt-MolOpt:
Users that are interested in Prompt-MolOpt are comparing it to the libraries listed below
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- MGA☆42Updated 4 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆27Updated 4 months ago
- 3D_Molecular_Generation☆87Updated 5 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆64Updated last year
- ☆24Updated 6 months ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated 11 months ago
- ☆36Updated last year
- structure-based explanation methods☆25Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated 2 weeks ago
- ☆31Updated 5 months ago
- ☆38Updated last year
- ☆27Updated last year
- ☆33Updated 3 weeks ago
- ☆58Updated last year
- ☆28Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated last year
- ☆27Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- ☆34Updated 2 weeks ago
- ☆32Updated 2 years ago
- ☆47Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆51Updated last month
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆38Updated 11 months ago