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A QXP-Based Multistep Docking Procedure for Accurate Prediction of Protein−Ligand Complexes
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1 of the 40 references listed on this page is in the Retraction Watch database as retracted (export 2026-11-11): 10.1126/science.291.5501.134 (notice 2002-12-20).
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands
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Three-dimensional structure of a complex of galanthamine (Nivalin�) with acetylcholinesterase fromTorpedo californica: Implications for the design of new anti-Alzheimer drugs
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Application and Limitations of X‐ray Crystallographic Data in Structure‐Based Ligand and Drug Design
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Structure and dynamics of the active site gorge of acetylcholinesterase: Synergistic use of molecular dynamics simulation and X‐ray crystallography
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Principles of docking: An overview of search algorithms and a guide to scoring functions
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Structural Studies on Human Rhinovirus 14 Drug-resistant Compensation Mutants
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Galanthamine as bis -functional ligand for the acetylcholinesterase
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Acetylcholinesterase: ‘classical’ and ‘non-classical’ functions and pharmacology
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Structure of acetylcholinesterase complexed with (−)‐galanthamine at 2.3 Å resolution
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Structure of acetylcholinesterase complexed with E2020 (Aricept®): implications for the design of new anti-Alzheimer drugs
inferredcites →https://doi.org/10.1016/s1074-5521(96)90093-9openalex-snapshot
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
inferredcites →https://doi.org/10.1016/s1093-3263(00)00056-5openalex-snapshot
Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking
inferredcites →https://doi.org/10.1016/s1359-6446(05)03484-7openalex-snapshot
Keynote review: Structural biology and drug discovery
inferredcites →https://doi.org/10.1016/s1369-5266(00)00189-8openalex-snapshot
Auxin signalling: the beginning, the middle and the end
inferredcites →https://doi.org/10.1021/ci049970mopenalex-snapshot
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
inferredcites →https://doi.org/10.1021/ja0466154openalex-snapshot
The Complex of a Bivalent Derivative of Galanthamine with Torpedo Acetylcholinesterase Displays Drastic Deformation of the Active-Site Gorge: Implications for Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/jm0496178openalex-snapshot
Bis-huperzine B: Highly Potent and Selective Acetylcholinesterase Inhibitors
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1063/1.1539839openalex-snapshot
Efficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated lipid bilayer
inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot
Equation of State Calculations by Fast Computing Machines
inferredcites →https://doi.org/10.1073/pnas.90.19.9031openalex-snapshot
Quaternary ligand binding to aromatic residues in the active-site gorge of acetylcholinesterase.
inferredcites →https://doi.org/10.1093/emboj/cdg005openalex-snapshot
Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site
inferredcites →https://doi.org/10.1107/s090744499401084xopenalex-snapshot
Binding of the antiviral drug WIN51711 to the sabin strain of type 3 poliovirus: structural comparison with drug binding in rhinovirus 14
inferredcites →https://doi.org/10.1126/science.1072994openalex-snapshot
The Amyloid Hypothesis of Alzheimer's Disease: Progress and Problems on the Road to Therapeutics
inferredcites →https://doi.org/10.1126/science.1678899openalex-snapshot
Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein
inferredcites →https://doi.org/10.1126/science.253.5022.879openalex-snapshot
Impact-Induced Cleaving and Melting of Alkali-Halide Nanocrystals
inferredcites →https://doi.org/10.1126/science.289.5486.1933openalex-snapshot
The Productive Conformation of Arachidonic Acid Bound to Prostaglandin Synthase
inferredcites →https://doi.org/10.1126/science.291.5501.134openalex-snapshot
Prevention of Chemotherapy-Induced Alopecia in Rats by CDK Inhibitors
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
inferredcites →https://doi.org/10.1146/annurev.pa.34.040194.001433openalex-snapshot
The Cholinesterases: From Genes to Proteins
inferredcites →https://doi.org/10.1385/jmn:20:3:369openalex-snapshot
Acetylcholinesterase: A Multifaceted Target for Structure-Based Drug Design of Anticholinesterase Agents for the Treatment of Alzheimer's Disease
inferredcites →https://doi.org/10.2174/1381612053382106openalex-snapshot
Docking: Successes and Challenges
inferredcites →https://doi.org/10.2174/1389203053545435openalex-snapshot
From Structure to Function: Methods and Applications
inferredcites →https://doi.org/10.2174/1573409052952314openalex-snapshot
Recent Advances in Docking and Scoring
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471266949.bmc140openalex-snapshot
Docking and Scoring in Drug Discovery
inferred← citeshttps://doi.org/10.1002/chin.200630229openalex-snapshot
A QXP‐Based Multistep Docking Procedure for Accurate Prediction of Protein—Ligand Complexes.
inferred← citeshttps://doi.org/10.1002/ddr.21673openalex-snapshot
Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein–ligand recognition process
inferred← citeshttps://doi.org/10.1007/s00894-010-0900-8openalex-snapshot
Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes
inferred← citeshttps://doi.org/10.1016/j.cbi.2014.08.015openalex-snapshot
Quantum chemical and steered molecular dynamics studies for one pot solution to reactivate aged acetylcholinesterase with alkylator oxime
inferred← citeshttps://doi.org/10.1016/j.cbi.2015.10.016openalex-snapshot
In silico studies on the role of mutant Y337A to reactivate tabun inhibited mAChE with K048
inferred← citeshttps://doi.org/10.1021/bk-2010-1043.ch019openalex-snapshot
Mechanistic Insight in the Enzymatic Ring-Opening Polymerization of β-Propiolactam
inferred← citeshttps://doi.org/10.1021/cs1000398openalex-snapshot
Atomistic Model for the Polyamide Formation from β-Lactam Catalyzed by Candida antarctica Lipase B
inferred← citeshttps://doi.org/10.1021/cs3008297openalex-snapshot
Comparative Theoretical Study of the Ring-Opening Polymerization of Caprolactam vs Caprolactone Using QM/MM Methods
inferred← citeshttps://doi.org/10.1021/jm901296popenalex-snapshot
ProbingTorpedo californicaAcetylcholinesterase Catalytic Gorge with Two Novel Bis-functional Galanthamine Derivatives
inferred← citeshttps://doi.org/10.1038/s44386-026-00063-4openalex-snapshot
Data driven selection of consensus docking pipelines for structure based hit identification
inferred← citeshttps://doi.org/10.1039/c4mb00083hopenalex-snapshot
Can hydroxylamine be a more potent nucleophile for the reactivation of tabun-inhibited AChE than prototype oxime drugs? An answer derived from quantum chemical and steered molecular dynamics studies
inferred← citeshttps://doi.org/10.1371/journal.pone.0079591openalex-snapshot
In Silico Studies in Probing the Role of Kinetic and Structural Effects of Different Drugs for the Reactivation of Tabun-Inhibited AChE
inferred← citeshttps://doi.org/10.2174/092986712799945030openalex-snapshot
Molecular Docking of Opiates and Opioid Peptides, a Tool for the Design of Selective Agonists and Antagonists, and for the Investigation of Atypical Ligand-Receptor Interactions
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Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
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Over View on Molecular Docking: A Powerful Approach for Structure Based Drug Discovery
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