各厂家 Coding Plan 实际价值对比

Learning Canonical Representations for Unified 3D Molecular Modeling

ADMETrix: ADMET-Driven De Novo Molecular Generation

Repository for MolFormer

molftp : molecular Fragment–Target Prevalence features for ML

Mordred port in cpp

Scikit-learn compatible library for molecular fingerprints and chemoinformatics

Pose checks for 3D Structure-based Drug Design methods

必应每日超清壁纸（4K） Bing Daily Wallpaper (4K)

Accelerating Open-Source Binding Affinity Predictions

machine learning, molecular descriptor

The Chemistry Development Kit

Predicting drug-induced liver injury (DILI) using transcriptomics

Multi-modal ML pipeline for predicting Drug-Induced Liver Injury (DILI) from chemical structure, in vitro assays, and pharmacokinetics. 6 model architectures including a novel multi-task attentive …

An AI-powered clinical copilot designed to assist physicians in detecting and managing Drug-Induced Liver Injury (DILI), leveraging the capabilities of large language models (LLMs).

kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.

a simple Hartree–Fock model of Venice

Official code of "Design synthesizable PROTACs through synthesis constrained generative model and reinforcement learning"

Generative AI for designing easily synthesizable small molecule drugs

Jupyter Notebooks detailing the framework from our paper. This step-by-step guide covers the entire process, from ChEMBL data preparation to the analysis of the compounds obtained from the generati…