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Molecular Docking

Predicting the binding structure of a small molecule ligand to a protein, which is critical to drug design.

Description from: DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Papers

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Showing 101–128 of 128 papers

TitleStatusHype
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets—0
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores—0
Searching inhibitors for three important proteins of COVID-19 through molecular docking studies—0
Shape Complementarity Optimization of Antibody-Antigen Interfaces: the Application to SARS-CoV-2 Spike Protein—0
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling—0
Structured Q-learning For Antibody Design—0
The Computation of Cyclic Peptide with Prolin-Prolin Bond as Fusion Inhibitor of DENV Envelope Protein through Molecular Docking and Molecular Dynamics Simulation—0
The tetrazole analogue of the auxin indole-3-acetic acid binds preferentially to TIR1 and not AFB5—0
To Explore the Potential Inhibitors against Multitarget Proteins of COVID 19 using In Silico Study—0
Towards protein-protein docking with significant structural changes using CABS-dock—0
Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19—0
A biologically-inspired multi-modal evaluation of molecular generative machine learning—0
RapidDock: Unlocking Proteome-scale Molecular Docking—0
ReassembleNet: Learnable Keypoints and Diffusion for 2D Fresco Reconstruction—0
Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Research and development of MolAICal for drug design via deep learning and classical programming—0
Optimization of binding affinities in chemical space with generative pretrained transformer and deep reinforcement learningCode0
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active LearningCode0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough ReproductionCode0
DeepAtom: A Framework for Protein-Ligand Binding Affinity PredictionCode0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Using the Fast Fourier Transform in Binding Free Energy CalculationsCode0
SVSBI: Sequence-based virtual screening of biomolecular interactionsCode0
Screening of BindingDB database ligands against EGFR, HER2, Estrogen, Progesterone and NF-kB receptors based on machine learning and molecular dockingCode0
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-ThreatsCode0
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction PredictionCode0
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