<i>De Novo</i> Design of Cyclic Peptide Binders Based on Fragment Docking and Assembling.

Target-Specific <i>De Novo</i> Peptide Binder Design with DiffPepBuilder.

Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning.

MolMiner: You Only Look Once for Chemical Structure Recognition.

Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction.

Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models.

Quantitative Analysis of Dynamic Allostery.

Prediction of liquid-liquid phase separating proteins using machine learning.

ePharmer: An integrated and graphical software for pharmacophore-based virtual screening.

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Learning to design drug-like molecules in three-dimensional space using deep generative models.

A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2.

Discovery of Targeted Covalent Natural Products against PLK1 by Herb-Based Screening.

Analysis of protein features and machine learning algorithms for prediction of druggable proteins.

CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction.

Fine-Tuning Accuracy Using Conditional Probability of the Bottom Sign-Bit in Fixed-Width Modified Booth Multiplier.

Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction.

Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues.

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database.

Computational Multitarget Drug Design.

Molecular Graph Encoding Convolutional Neural Networks for Automatic Chemical Feature Extraction.

Sequence-based prediction of protein protein interaction using a deep-learning algorithm.

Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated.

The Center for Quantitative Biology at Peking University.

Deep Learning for Drug-Induced Liver Injury.

<i>De Novo</i> Design of Multitarget Ligands with an Iterative Fragment-Growing Strategy.

iDrug: a web-accessible and interactive drug discovery and design platform.

Ligand Clouds around Protein Clouds: A Scenario of Ligand Binding with Intrinsically Disordered Proteins.

LigBuilder 2: A Practical <i>de Novo</i> Drug Design Approach.

Correction to Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy.

Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy.

Molecular Docking and Competitive Binding Study Discovered Different Binding Modes of Microsomal Prostaglandin E Synthase-1 Inhibitors.

SDOCK: A global protein-protein docking program using stepwise force-field potentials.

Binding Energy Landscape Analysis Helps to Discriminate True Hits from High-Scoring Decoys in Virtual Screening.

A novel method for enzyme design.

Dynamic Simulations on the Arachidonic Acid Metabolic Network.

A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification.

Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge.

Prediction of potential drug targets based on simple sequence properties.

Identification of amyloid fibril-forming segments based on structure and residue-based statistical potential.

Pocket v.2: Further Developments on Receptor-Based Pharmacophore Modeling.

Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models.

Virtual Screening of Novel Noncovalent Inhibitors for SARS-CoV 3C-like Proteinase.

Further development and validation of empirical scoring functions for structure-based binding affinity prediction.

Protein ligand docking based on empirical method for binding affinity estimation.

Structural Features of Toxic Chemicals for Specific Toxicity.

A New Atom-Additive Method for Calculating Partition Coefficients.

RASSE: A New Method for Structure-Based Drug Design.