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References from Quantum computing in drug discovery. Local targets link to admitted publications; unresolved targets remain external evidence.
Quantum healthcare computing using precision-based granular approach
10.1016/j.asoc.2023.110458 · 2023 · External reference
Complexity-theoretic foundations of quantum supremacy experiments
2016 · External reference
The power of quantum neural networks
10.1038/s43588-021-00084-1 · 2021 · External reference
Advancing drug discovery through enhanced free energy calculations
10.1021/acs.accounts.7b00083 · 2017 · External reference
Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach
10.2174/157340911793743547 · 2011 · External reference
Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations
10.1039/c3ob40878g · 2013 · External reference
A novel approach to recognition of Alzheimer’s and Parkinson’s diseases: random subspace ensemble-based classification
2021 · External reference
Multiscale methods in drug design bridge chemical and biological complexity in the search for cures
10.1038/s41570-018-0148 · 2018 · External reference
The process of structure-based drug design
10.1016/j.chembiol.2003.09.002 · 2003 · External reference
Monte carlo simulations in radiotherapy dosimetry
10.1186/s13014-018-1065-3 · 2018 · External reference
Hartree-fock on a superconducting qubit quantum computer
10.1126/science.abb9811 · 2020 · External reference
Quantum sensors for biomedical applications
10.1038/s42254-023-00558-3 · 2023 · External reference
Simulated quantum computation of molecular energies
10.1126/science.1113479 · 2005 · External reference
Molecular similarity concepts and search calculations
10.1007/978-1-60327-429-6_17 · 2008 · External reference
Focus beyond quadratic speedups for error-corrected quantum advantage
10.1103/prxquantum.2.010103 · 2021 · External reference
Expansive quantum mechanical exploration of chemicalreactionpaths
10.1021/acs.accounts.1c00472 · 2021 · External reference
Quantum computing for molec ular biology
10.1002/cbic.202300120 · 2023 · External reference
Integration of virtual and high-throughput screening
10.1038/nrd941 · 2002 · External reference
Computer-aided drug discovery
10.12688/f1000research.6653.1 · 2015 · External reference
Computational molecular spectroscopy
10.1038/s43586-021-00034-1 · 2021 · External reference
Quantum algorithms for quantum chemistry and quantum materials science
10.1021/acs.chemrev.9b00829 · 2020 · External reference
Quantum computing for antibiotic resistance: prospects and challenges
10.1021/acsinfecdis.2c00437 · 2023 · External reference
The protein data bank: a computer-based archival file for macromolecular structures
10.1016/s0022-2836(77)80200-3 · 1977 · External reference
Noisy intermediate-scale quantum algorithms
10.1103/revmodphys.94.015004 · 2022 · External reference
Characterizing quantum supremacy in near-term devices
10.1038/s41567-018-0124-x · 2018 · External reference
The future of drug development with quantum computing
10.1007/978-1-0716-3449-3_7 · 2024 · External reference
‘O(N) methods in electronic structure calculations
10.1088/0034-4885/75/3/036503 · 2012 · External reference
Toward high-resolution de novo structure prediction for small proteins
10.1126/science.1113801 · 2005 · External reference
Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies
10.4155/fmc.11.30 · 2011 · External reference
Target identification in chemical genetics: the (often) missing link
10.1016/j.chembiol.2004.05.001 · 2004 · External reference
Quantum chemistry in the age of quantum computing
10.1021/acs.chemrev.8b00803 · 2019 · External reference
QFold: Quantum walks and deep learning to solve protein folding
10.1088/2058-9565/ac4f2f · 2022 · External reference
Quantum chemical approaches in structure-based virtual screening and lead optimization
10.3389/fchem.2018.00188 · 2018 · External reference
Recent advances and method development for drug target identification
10.1016/j.tips.2009.11.002 · 2010 · External reference
Treatment planning
10.1002/9781119341154.ch3 · 2017 · External reference
The rise of deep learning in drug discovery
10.1016/j.drudis.2018.01.039 · 2018 · External reference
Magnetic nanoparticles in magnetic resonance imaging: principles and applications
10.1016/b978-0-443-21668-8.00013-4 · 2024 · External reference
Statistical and machine learning approaches to predicting protein-ligand interactions
10.1016/j.sbi.2018.01.006 · 2018 · External reference
Analytical molecular surface calculation
10.1107/s0021889883010985 · 1983 · External reference
Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory
10.1103/prxquantum.5.010336 · 2024 · External reference
Computational approaches to predict drug metabolism
10.1517/17425250802568009 · 2009 · External reference
Quantum chemistry on quantum computers: a benchmark study of coupled-cluster and multi-reference approaches
10.1021/acs.jctc.5c00768 · 2025 · External reference
Suppressing environmental noise in quantum computation through pulse control
10.1016/s0375-9601(99)00592-7 · 1999 · External reference
Recent advances in QM/MM free energy calculations using reference potentials
10.1016/j.bbagen.2014.07.008 · 2015 · External reference
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
10.1038/sj.bjp.0707305 · 2007 · External reference
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
2020 · External reference
10.1007/978-3-642-14090-7
10.1007/978-3-642-14090-7 · 2011 · External reference
Hybrid quantum machine learning using quantum integrated cloud architecture
2023 · External reference
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
10.1021/jp0716740 · 2007 · External reference
Modeling polarization in proteins and protein-ligand complexes: methods and preliminary results
10.1016/s0065-3233(05)72003-9 · 2005 · External reference
Unresolved reference
2024 · External reference
A review of procedures to evolve quantum algorithms
10.1007/s10710-009-9080-7 · 2009 · External reference
Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers
10.1073/pnas.2203533119 · 2022 · External reference
Predictive QSAR modeling: methods and applications in drug discovery and chemical risk assessment
10.1007/978-94-007-0711-5_37 · 2012 · External reference
Automatic chemical design using a data-driven continuous representation of molecules
10.1021/acscentsci.7b00572 · 2018 · External reference
Generative adversarial nets
2014 · External reference
Faster quantum chemistry simulation with tensor hypercontraction and active volume compilation
2025 · External reference
Quantum lattices for early cancer detection through machine learning
10.1016/j.cancergen.2022.10.086 · 2022 · External reference
Challenges and opportunities for protein crystallization strategies in structure-based drug design
10.1517/17460441.2010.515583 · 2010 · External reference
A fast quantum mechanical algorithm for database search
1996 · External reference
SophosQM: accurate binding affinity prediction in compound optimization
10.1021/acsomega.2c08132 · 2023 · External reference
Unresolved reference
2022 · External reference
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-p · 1996 · External reference
Principles of docking: an overview of search algorithms and a guide to scoring functions
10.1002/prot.10115 · 2002 · External reference
De novo drug design
10.1007/978-1-60761-839-3_12 · 2010 · External reference
Towards the quantum-enabled technologies for development of drugs or delivery systems
10.1016/j.jconrel.2020.04.050 · 2020 · External reference
Computational approaches to identifying and characterizing protein binding sites for ligand design
10.1002/jmr.984 · 2010 · External reference
Forging the future: strategic approaches to quantum AI integration for industry transformation
2023 · External reference
Principles of early drug discovery
10.1111/j.1476-5381.2010.01127.x · 2011 · External reference
Unresolved reference
2021 · External reference
Learning from fullerenes and predicting for Y6: machine learning and high-throughput screening of small molecule donors for organic solar cells
10.1002/ente.202101096 · 2022 · External reference
Top 20 molecules for quantum computing
2024 · External reference
Structure-based drug design to augment hit discovery
10.1016/j.drudis.2011.07.006 · 2011 · External reference
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
10.1038/nature23879 · 2017 · External reference
10.1016/j.csbj.2016.04.004 · 2016 · Admitted local publication
Unresolved reference
2021 · External reference
A scheme for efficient quantum computation with linear optics
10.1038/35051009 · 2001 · External reference
Methods for the prediction of protein-ligand binding sites for structure-based drug design and virtual ligand screening
10.2174/138920306778559386 · 2006 · External reference
Computational methods in drug Discovery
10.3762/bjoc.12.267 · 2016 · External reference
Unresolved reference
2009 · External reference
On the co-design of quantum software and hardware
2021 · External reference
Use of machine learning approaches for novel drug discovery
10.1517/17460441.2016.1146250 · 2016 · External reference
Variational quantum eigensolver with fewer qubits
10.1103/physrevresearch.1.023025 · 2019 · External reference
Quantum computing for solid mechanics and structural engineering—a demonstration with variational quantum eigensolver
10.1016/j.eml.2023.102117 · 2024 · External reference
Reference-state error mitigation: a strategy for high accuracy quantum computation of chemistry
10.1021/acs.jctc.2c00807 · 2023 · External reference
Identification of direct protein targets of small molecules
10.1021/cb100294v · 2010 · External reference
Machine learning of toxicological big data enables read-across structure-activity relationships (RASAR) outperforming animal test reproducibility
10.1093/toxsci/kfy152 · 2018 · External reference
Microscopic models for quantum mechanical calculations of chemical processes in solutions: LD/AMPAC and SCAAS/AMPAC calculations of solvation energies
10.1002/jcc.540130212 · 1992 · External reference
Biotin’s lessons in drug design
10.1021/acs.jmedchem.1c00975 · 2021 · External reference
Computer-aided drug design, quantum-mechanical methods for biological problems
10.1016/j.sbi.2022.102417 · 2022 · External reference
Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating 2/3D molecular descriptors
10.1007/s10822-012-9591-9 · 2012 · External reference
Variational ansatz-based quantum simulation of imaginary time evolution
10.1038/s41534-019-0187-2 · 2019 · External reference
Quantum computational chemistry
10.1103/revmodphys.92.015003 · 2020 · External reference
The theory of variational hybrid quantum-classical algorithms
10.1088/1367-2630/18/2/023023 · 2016 · External reference
Unresolved reference
2013 · External reference
Therole of quantum chemistry in covalent inhibitor design
10.1002/qua.26768 · 2022 · External reference
Quantum algorithms: an overview
10.1038/npjqi.2015.23 · 2016 · External reference
Data-driven reactivity prediction of targeted covalent inhibitors
2024 · External reference
Parsing clinical success rates
10.1038/nrd.2016.136 · 2016 · External reference
Quantum algorithm for high energy physics simulations
10.1103/physrevlett.126.062001 · 2021 · External reference
Performance of hybrid quantum-classical variational heuristics for combinatorial optimization
10.1103/physreve.99.013304 · 2019 · External reference
Computer-aided drug design and drug discovery: a prospective analysis
10.3390/ph17010022 · 2023 · External reference
Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases
10.1021/ci060003g · 2006 · External reference
Testing assumptions and hypotheses for rescoring success in protein-ligand docking
10.1021/ci900164f · 2009 · External reference
Density functional theory
10.1007/s11120-009-9404-8 · 2009 · External reference
The prospects of quantum computing in computational molecular biology
10.1002/wcms.1481 · 2021 · External reference
The surprising importance of peptide bond contacts in drug-protein interactions
10.1002/chem.201701031 · 2017 · External reference
A variational eigenvalue solver on a photonic quantum processor
10.1038/ncomms5213 · 2014 · External reference
Deep reinforcement learning for de novo drug design
10.1126/sciadv.aap7885 · 2018 · External reference
Quantum machine learning in prediction of breast cancer
10.1007/978-981-19-9530-9_19 · 2023 · External reference
Quantum computing in the NISQ era and beyond
10.22331/q-2018-08-06-79 · 2018 · External reference
Reinforced adversarial neural computer for de novo molecular design
10.1021/acs.jcim.7b00690 · 2018 · External reference
The role of quantum mechanics in structure-based drug design
10.1016/j.drudis.2007.07.006 · 2007 · External reference
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors
10.1002/jcc.23303 · 2013 · External reference
Solvents and solvent effects: an introduction
10.1021/op0680082 · 2007 · External reference
Elucidating reaction mechanisms on quantum computers
10.1073/pnas.1619152114 · 2017 · External reference
Predicting molecular photochemistry using machine-learning-enhanced quantum dynamics simulations
10.1021/acs.accounts.1c00665 · 2022 · External reference
Quantum mechanical free energy barrier for an enzymatic reaction
10.1103/physrevlett.94.138302 · 2005 · External reference
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
10.1088/2058-9565/aad3e4 · 2018 · External reference
Ligand-binding affinity estimates supported by quantum-mechanical methods
10.1021/acs.chemrev.5b00630 · 2016 · External reference
Synergies between quantum mechanics and machine learning in reaction prediction
10.1021/acs.jcim.6b00351 · 2016 · External reference
Quantum machine learning for chemistry and physics
10.1039/d2cs00203e · 2022 · External reference
Drug design on quantum computers
10.1038/s41567-024-02425-z · 2024 · External reference
Towards reproducible computational drug discovery
10.1186/s13321-020-0408-x · 2020 · External reference
The analytical representation of electronic potential-energy surfaces
10.1103/revmodphys.61.669 · 1989 · External reference
Target identification and mechanism of action in chemical biology and drug discovery
10.1038/nchembio.1199 · 2013 · External reference
De novo design: hopping against hope
10.1016/j.ddtec.2012.06.001 · 2013 · External reference
Transition states, analogues, and drug development
10.1021/cb300631k · 2013 · External reference
Quantum models as kernel methods
2026 · External reference
Electron charge density: a clue from quantum chemistry for quantum foundations, found
10.1007/s10701-021-00480-7 · 2021 · External reference
Machine learning in healthcare communication
10.3390/encyclopedia1010021 · 2021 · External reference
SHARC-VQE: simplified hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation
2024 · External reference
Computational methods in drug discovery
10.1124/pr.112.007336 · 2014 · External reference
XAI hybrid multi-staged algorithm for routine and quantum-boosted oncological medical decision support
2022 · External reference
Quantum algorithms for solving ordinary differential equations via lee-yang-mills equations
10.1103/prxquantum.4.020351 · 2023 · External reference
Unresolved reference
2017 · External reference
Visualization of potential energy function using an isoenergy approach and 3D prototyping
10.1021/ed500683g · 2015 · External reference
Provably accurate simulation of gauge theories and bosonic systems
10.1038/s41567-024-02411-5 · 2024 · External reference
A era of pharmacovigilance: future challenges and opportunities of quantum computing in drug safety surveillance
2022 · External reference
An overview of quantum cryptography and Shor’s algorithm
2020 · External reference
Unresolved reference
2024 · External reference
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology
10.1021/bi400215w · 2013 · External reference
The role of polarization and charge transfer in the solvation of biomolecules
10.1021/ja9912325 · 1999 · External reference
Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods
10.1002/(sici)1097-461x(2000)77:1<27::aid-qua5>3.0.co;2-6 · 2000 · External reference
Quantum machine learning in medical image analysis: a survey
10.1016/j.neucom.2023.01.049 · 2023 · External reference
Computer-aided drug design: lead discovery and optimization
10.2174/138620712799361825 · 2012 · External reference
Target discovery from data mining approaches
10.1016/j.drudis.2011.12.006 · 2012 · External reference
Progress and challenges in protein structure prediction
10.1016/j.sbi.2008.02.004 · 2008 · External reference
Computer-aided drug discovery and development
10.1007/978-1-61779-012-6_2 · 2011 · External reference
Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy
10.1063/1.1591727 · 2003 · External reference
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
10.1016/j.drudis.2017.08.010 · 2017 · External reference
Genetic and genomic approaches to identify and study the targets of bioactive small molecules
10.1016/j.chembiol.2003.08.011 · 2004 · External reference
High-throughput virtual screening using quantum mechanical probes: discovery of selective kinase inhibitors
10.1002/cmdc.201000085 · 2010 · External reference
Quantum mechanical methods for drug design
10.2174/156802610790232242 · 2010 · External reference
Quantum computing’s potential for drug discovery: early stage industry dynamics
10.1016/j.drudis.2021.06.003 · 2021 · External reference
