asarigun / awesome-denovo-papers
Awesome De novo drugs design papers
☆87Updated last year
Alternatives and similar repositories for awesome-denovo-papers:
Users that are interested in awesome-denovo-papers are comparing it to the libraries listed below
- ☆125Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆178Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆90Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆104Updated 5 months ago
- Trained caffe models☆89Updated last year
- pre-training BERT with molecular data☆43Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆59Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆100Updated 10 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆67Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- 3D_Molecular_Generation☆87Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆110Updated 4 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆77Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 5 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- ☆38Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- A single model for all your molecular design tasks☆116Updated 4 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- a novel DTA predition method using graph neural network☆73Updated last year
- MCMG_V1☆72Updated 2 years ago
- generative model for drug discovery☆59Updated last year
- Molecular vectorization and batch generation☆52Updated 4 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- ☆145Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆145Updated 6 months ago
- ☆64Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 9 months ago
- ☆56Updated 2 years ago