MaolinWang
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HoTS: Sequence-based prediction of binding regions and drug-target interactions.
🔥 1Panel offers an intuitive web interface for managing websites, files, containers, databases and LLMs within a Linux server.
Chemical representation learning paper in Digital Discovery
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
Using RDKIT and SciKit-Learn to analyse Herg data from Chembl
Deep Reinforcement Learning for de-novo Drug Design
Prediction of LogP from SMILES datasets of chemical molecules
RDKit related blog posts, notebooks, and data.
在学习RDKit，SMLIES，SMARTS时整理的资料，RDKit-tutorials including RDKit Cookbook，The RDKit Book，and SMARTS examples.
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
Tutorials to learn how to work with the RDKit
Quantitative Structure- Activity Relationship (QSAR) Prediction - Machine Learning Model
😎 Awesome lists about all kinds of interesting topics
《李宏毅深度学习教程》（李宏毅老师推荐👍，苹果书🍎），PDF下载地址：https://github.com/datawhalechina/leedl-tutorial/releases
Implement a ChatGPT-like LLM in PyTorch from scratch, step by step
Implementation of Alphafold 3 from Google Deepmind in Pytorch
Clean, Robust, and Unified PyTorch implementation of popular Deep Reinforcement Learning (DRL) algorithms (Q-learning, Duel DDQN, PER, C51, Noisy DQN, PPO, DDPG, TD3, SAC, ASL)
Generative Adversarial Network: Optimization in Targeted Design
Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design
A curated list of resources for machine learning for small-molecule drug discovery
A tutorial on how to set up a Linux environment on a computer running Windows 10. Followed by how to install and use (bio)conda.
De Novo Drug Design with RNNs and Transformers
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ZincSearch . A lightweight alternative to elasticsearch that requires minimal resources, written in Go.