asarigun / awesome-denovo-papersLinks
Awesome De novo drugs design papers
☆90Updated 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 7 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
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- ☆128Updated 2 years ago
- Trained caffe models☆94Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated 2 weeks ago
- Recursion's molecular foundation model☆58Updated 3 months ago
- Papers about Structure-based Drug Design (SBDD)☆124Updated 2 weeks ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 6 months 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
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated 2 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆206Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆98Updated 9 months ago
- ☆167Updated 3 years ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago
- ☆161Updated 2 years ago
- ☆92Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆114Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 10 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- An awesome & curated list of docking papers☆114Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆86Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- MGA☆44Updated 4 years ago
- A single model for all your molecular design tasks☆147Updated 2 weeks ago
- pre-training BERT with molecular data☆48Updated 3 years ago