Research graph
References from Quantum-compatible AutoDock grid scoring for multi-receptor, multi-ligand, and multi-pose protein-ligand evaluation. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
2010 · External reference
Unresolved reference
2007 · External reference
Calculation of protein-ligand binding affinities
10.1146/annurev.biophys.36.040306.132550 · 2007 · External reference
The statistical-thermodynamic basis for computation of binding affinities: a critical review
10.1016/s0006-3495(97)78756-3 · 1997 · External reference
Predicting binding free energies: frontiers and benchmarks
10.1146/annurev-biophys-070816-033654 · 2017 · External reference
Simulated quantum computation of molecular energies
10.1126/science.1113479 · 2005 · External reference
Quantum chemistry in the age of quantum computing
10.1021/acs.chemrev.8b00803 · 2019 · External reference
Quantum computational chemistry
10.1103/revmodphys.92.015003 · 2020 · External reference
Docking and scoring in virtual screening for drug discovery: methods and applications
10.1038/nrd1549 · 2004 · External reference
Structure-based virtual screening for drug discovery: a problem-centric review
10.1208/s12248-012-9322-0 · 2012 · External reference
The art and practice of structure-based drug design: a molecular modeling perspective
10.1002/(sici)1098-1128(199601)16:1<3::aid-med1>3.0.co;2-6 · 1996 · External reference
Chemical space as a source for new drugs
10.1039/c0md00020e · 2010 · External reference
Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17
10.1021/ci300415d · 2012 · External reference
The chemical space project
10.1021/ar500432k · 2015 · External reference
ZINC-22: a free multi-billion-scale database of tangible compounds for ligand discovery
10.1021/acs.jcim.2c01253 · 2023 · External reference
Conformational flexibility models for the receptor in structure based drug design
10.2174/1381612033454595 · 2003 · External reference
Structure-based virtual screening: an overview
10.1016/s1359-6446(02)02483-2 · 2002 · External reference
Ensemble docking in drug discovery
10.1016/j.bpj.2018.02.038 · 2018 · External reference
Quantifying conformational diversity in protein-ligand ensembles for structure-based virtual screening
10.1007/s10822-026-00811-8 · 2026 · External reference
Molecular docking: a powerful approach for structure-based drug discovery
10.2174/157340911795677602 · 2011 · External reference
Receptor-ligand molecular docking
10.1007/s12551-013-0130-2 · 2014 · External reference
Binding affinity via docking: fact and fiction
10.3390/molecules23081899 · 2018 · External reference
Automated docking of flexible ligands: applications of AutoDock
10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6 · 1996 · External reference
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-b · 1998 · External reference
A semiempirical free energy force field with charge-based desolvation
10.1002/jcc.20634 · 2007 · External reference
Quantum inner product scoring with grid-based maps for structure-based virtual screening
10.1021/acs.jctc.6c00158 · 2026 · External reference
Unresolved reference
2010 · External reference
Unresolved reference
2021 · External reference
Quantum computing in the NISQ era and beyond
10.22331/q-2018-08-06-79 · 2018 · External reference
A hardware-feasible quantum machine learning framework for structure-based virtual screening
10.1021/acs.jctc.5c01872 · 2026 · External reference
A fast quantum mechanical algorithm for database search
1996 · External reference
Quantum amplitude amplification and estimation
2002 · External reference
Unresolved reference
1996 · External reference
Quantum algorithms revisited
10.1098/rspa.1998.0164 · 1998 · External reference
Quantum search algorithm using quantum bit string comparator
2006 · External reference
Quantum networks for elementary arithmetic operations
10.1103/physreva.54.147 · 1996 · External reference
Modified Poisson equations for calculating solvation free energy
10.1016/j.bpc.2016.11.012 · 2017 · External reference
Incorporating the excluded solvent volume and surface charges for computing solvation free energy
10.1002/jcc.23466 · 2014 · External reference
Quantum algorithm and circuit design solving the Poisson equation
10.1088/1367-2630/15/1/013021 · 2013 · External reference
Variational quantum algorithm for the Poisson equation
10.1103/physreva.104.022418 · 2021 · External reference
The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures
10.1021/jm030580l · 2004 · External reference
Forging the basis for developing protein-ligand interaction scoring functions
10.1021/acs.accounts.6b00491 · 2017 · External reference
CHARMM-GUI: a web-based graphical user interface for CHARMM
10.1002/jcc.20945 · 2008 · External reference
OpenMM 7: rapid development of high performance algorithms for molecular dynamics
10.1371/journal.pcbi.1005659 · 2017 · External reference
Unresolved reference
2026 · External reference
AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility
10.1002/jcc.21256 · 2009 · External reference
Meeko: molecule parametrization and software interoperability for docking and beyond
10.1021/acs.jcim.5c02271 · 2025 · External reference
Array programming with NumPy
10.1038/s41586-020-2649-2 · 2020 · External reference
Pytorch: an imperative style, high-performance deep learning library
2019 · External reference
Unresolved reference
2024 · External reference
The AutoDock suite at 30
10.1002/pro.3934 · 2021 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
