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Total publications in drug discovery

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Breaking Barriers FEP Benchmarking: A Large-Scale Dataset Reflecting

Terminal-flip Monte Carlo: An Effective Tool Accelerating Convergence

Improving binding predictions Swap Monte Carlo sampling

Nature Computational Science

Toward Unified Benchmark Framework Deep Learning-Based Prediction Nuclear

Nature Communication

Structural Basis Adenine Nucleotides Regulation Neurodegenerative Pathology Exchanger

S-MolSearch: 3D Semi-supervised Contrastive Learning Bioactive Molecule Search

Nature Communications

Data-driven Quantum Chemical Property Prediction Leveraging 3D Conformations

Accurate Conformation Sampling via Protein Structural Diffusion

Uni-Mol2: Exploring Molecular Pretraining Model at Scale

National Science Open

Synergistic Application Molecular Docking Machine Learning Improved Binding

Uni-RNA: Universal Pretrained Models Revolutionize RNA Research

Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction

Do Deep Learning Methods Really Perform Better Molecular

Do Deep Learning Models Really Outperform Traditional Approaches

Front. Pharmacol.

Simulation Machine Learning Methods Ion-Channel Structure Determination Mechanistic

Nature Chemical Biology

Structural Mechanisms of TRPV2 Modulation by Endogenous and Exogenous Ligands

npj Computational Materials

Pretraining Attention-based Deep Learning Potential Model Molecular Simulation

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Uni-Fold: An Open-Source Platform Developing Protein Folding Models

Multimodal Protein-Ligand Contrastive Pretraining Effective Efficient Drug Discovery

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction

Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction

UMD-fit: Generating Realistic Ligand Conformations Distance-Based Deep Docking

A Benchmark Accurate GPCR Ligand Binding Affinity Prediction

DMFF: An Open-Source Automatic Differentiable Platform Molecular Force

Fragment-Guided Flexible Fitting for Building Complete Protein Structures

Briefings in Bioinformatics

Uni-GBSA: An Open-source Web-based Automatic Workflow Perform MM/GBPBSA

Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction

Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening

3D Molecular Generation by Virtual Dynamics

Nature Computational Science

Efficient Sampling High-Dimensional Free Energy Landscapes Using Adaptive

Uni-Fold Symmetry: Harnessing Symmetry in Folding Large Protein Complexes

Predicting Ligand RNA Binding Using E3-Equivariant Network Pretraining

Boosted ab initio Cryo-EM 3D Reconstruction with ACE-EM

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