Efficient and accurate large library ligand docking with KarmaDock

Xujun Zhang, Odin Zhang, Chao Shen, +16

Nature Computational Science

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ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling

Odin Zhang, Jintu Zhang, Jieyu Jin, +11

Nature Machine Intelligence

EngineeringNatural SciencesComputational BiologyMolecular BiologyMolecular Generation Model +12

Learning on topological surface and geometric structure for 3D molecular generation

Odin Zhang, Tianyue Wang, Gaoqi Weng, +12

Nature Computational Science

Geometric ModelingEngineeringPhysicsNatural SciencesTopological Surface +10

Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites

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Nature Communications

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery

Chao Shen, Jianfei Song, Chang‐Yu Hsieh, +23

Journal of Chemical Information and Modeling

Artificial IntelligenceDrug TargetEngineeringHit IdentificationSystems Pharmacology +21

3DSMILES-GPT: 3D molecular pocket-based generation with token-only large language model

Jike Wang, Hao Luo, Rui Qin, +12

Chemical Science

EngineeringMolecular Biology3Dsmiles-gpt Generates MoleculesComputational ChemistryMolecular Graphic +15

Leveraging language model for advanced multiproperty molecular optimization via prompt engineering

Zhenxing Wu, Odin Zhang, Xiaorui Wang, +9

Nature Machine Intelligence

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DiffBP: generative diffusion of 3D molecules for target protein binding

Haitao Lin, Yufei Huang, Odin Zhang, +7

Chemical Science

CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening

Hongyan Du, Xujun Zhang, Odin Zhang, +6

Nucleic Acids Research

ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning

Mingyang Wang, Shuai Li, Jike Wang, +12

Nature Communications