Beastlyprime / awesome-AI4Drug-papersView external linksLinks
A collection of AI for Drug Design related papers and corresponding code sources (in progress).
☆18Feb 25, 2022Updated 3 years ago
Alternatives and similar repositories for awesome-AI4Drug-papers
Users that are interested in awesome-AI4Drug-papers are comparing it to the libraries listed below
Sorting:
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Jun 7, 2021Updated 4 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Aug 20, 2021Updated 4 years ago
- ☆16Oct 26, 2024Updated last year
- DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecul…☆25Apr 23, 2023Updated 2 years ago
- Convergent motifs for binding sites☆26Dec 8, 2022Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Aug 6, 2025Updated 6 months ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- ☆28Dec 13, 2023Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 2 years ago
- Phylogenetic analyses code☆10Feb 12, 2020Updated 6 years ago
- An algorithm that carries out both large-loop and small-loop TEM modeling.☆11Jan 4, 2022Updated 4 years ago
- DNA and RNA variant calling pipelines with HLA typing and Neoantigen predictions☆11Jul 8, 2021Updated 4 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- 酒店评论文本分类聚类私活☆11Jan 18, 2019Updated 7 years ago
- Use batch balanced KNN (BBKNN) in R☆13Sep 9, 2025Updated 5 months ago
- The Chemical Reaction Optimization (CRO) algorithm with dependent classes in python 3.☆11Apr 21, 2020Updated 5 years ago
- CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit☆22Updated this week
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- Subplex Optimization Algorithm☆11Nov 25, 2025Updated 2 months ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- rim provides an interface to Maxima for R. Maxima is a powerful and fairly complete computer algebra system.☆11Nov 25, 2025Updated 2 months ago
- A generic PK/PD simulation platform based on rxode2 and mrgsolve engines.☆10Jan 28, 2026Updated 2 weeks ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 6, 2026Updated last week
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- Learning route of some programmer☆11Jan 12, 2026Updated last month
- [MLHC 2021] Model Selection for Offline RL: Practical Considerations for Healthcare Settings. https://arxiv.org/abs/2107.11003☆10Oct 6, 2022Updated 3 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago