asarigun / awesome-denovo-papersLinks
Awesome De novo drugs design papers
☆89Updated 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
Sorting:
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 6 months ago
- Trained caffe models☆94Updated last year
- Papers about Structure-based Drug Design (SBDD)☆120Updated 8 months ago
- ☆128Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆114Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Recursion's molecular foundation model☆57Updated 2 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- ☆139Updated 3 weeks ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆180Updated 3 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆96Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆167Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆194Updated last month
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 5 months ago
- An awesome & curated list of docking papers☆113Updated 5 months ago
- ☆91Updated 2 years ago
- MGA☆44Updated 4 years ago
- 3D_Molecular_Generation☆99Updated 9 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆201Updated 10 months ago
- Graph Network for protein-protein interface☆120Updated last year
- ☆165Updated 3 years ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆103Updated last year
- Official repository for the Deep Docking protocol☆120Updated last year