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Fully Automated Molecular Mechanics Based Induced Fit Protein−Ligand Docking Method

https://doi.org/10.1021/ci800081s
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1097-0134(19990701)36:1<1::aid-prot1>3.0.co;2-topenalex-snapshot
Flexible ligand docking: A multistep strategy approach
inferredcites →https://doi.org/10.1002/(sici)1097-0134(20000101)38:1<79::aid-prot9>3.0.co;2-uopenalex-snapshot
QSD quadratic shape descriptors. 2. Molecular docking using quadratic shape descriptors (QSDock)
inferredcites →https://doi.org/10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6openalex-snapshot
Automated docking of flexible ligands: Applications of autodock
inferredcites →https://doi.org/10.1002/1097-0134(20000901)40:4<623::aid-prot70>3.0.co;2-iopenalex-snapshot
Similarity-driven flexible ligand docking
inferredcites →https://doi.org/10.1002/1097-0134(20010501)43:2<113::aid-prot1023>3.0.co;2-topenalex-snapshot
High throughput docking for library design and library prioritization
inferredcites →https://doi.org/10.1002/jcc.10175openalex-snapshot
Conformational analysis by intersection: CONAN
inferredcites →https://doi.org/10.1002/jcc.10306openalex-snapshot
Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm
inferredcites →https://doi.org/10.1002/jcc.1060openalex-snapshot
Application of structure‐based focusing to the estrogen receptor
inferredcites →https://doi.org/10.1002/jcc.540060510openalex-snapshot
Computer graphics in real‐time docking with energy calculation and minimization
inferredcites →https://doi.org/10.1002/jcc.540130412openalex-snapshot
Automated docking with grid‐based energy evaluation
inferredcites →https://doi.org/10.1002/jcc.540160409openalex-snapshot
A molecular mechanics/grid method for evaluation of ligand–receptor interactions
inferredcites →https://doi.org/10.1002/prot.21214openalex-snapshot
Ensemble docking of multiple protein structures: Considering protein structural variations in molecular docking
inferredcites →https://doi.org/10.1002/prot.340230104openalex-snapshot
Zinc binding in proteins and solution: A simple but accurate nonbonded representation
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0776openalex-snapshot
Molecular docking to ensembles of protein structures 1 1Edited by B. Honig
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1006/jmbi.2001.4551openalex-snapshot
FlexE: efficient molecular docking considering protein structure variations
inferredcites →https://doi.org/10.1007/bf00123378openalex-snapshot
An approach to computer-aided inhibitor design: Application to cathepsin L
inferredcites →https://doi.org/10.1007/bf00124402openalex-snapshot
Flexible ligand docking using a genetic algorithm
inferredcites →https://doi.org/10.1007/bf00124499openalex-snapshot
Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
inferredcites →https://doi.org/10.1007/bf00126742openalex-snapshot
A shape- and chemistry-based docking method and its use in the design of HIV-1 protease inhibitors
inferredcites →https://doi.org/10.1007/bf00402820openalex-snapshot
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
inferredcites →https://doi.org/10.1016/0022-2836(92)90405-9openalex-snapshot
Docking by least-squares fitting of molecular surface patterns
inferredcites →https://doi.org/10.1016/j.jmgm.2004.11.007openalex-snapshot
LigScore: a novel scoring function for predicting binding affinities
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(02)00164-xopenalex-snapshot
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
inferredcites →https://doi.org/10.1021/ci00024a018openalex-snapshot
Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
inferredcites →https://doi.org/10.1021/ci00024a019openalex-snapshot
Analysis of Conformational Coverage. 2. Applications of Conformational Models
inferredcites →https://doi.org/10.1021/ci049753lopenalex-snapshot
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
inferredcites →https://doi.org/10.1021/ci6005454openalex-snapshot
Conformational Sampling of Bioactive Molecules: A Comparative Study
inferredcites →https://doi.org/10.1021/ci960108ropenalex-snapshot
Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm00161a004openalex-snapshot
Docking flexible ligands to macromolecular receptors by molecular shape
inferredcites →https://doi.org/10.1021/jm00399a006openalex-snapshot
Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure
inferredcites →https://doi.org/10.1021/jm030209yopenalex-snapshot
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1023/a:1008005918983openalex-snapshot
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem
inferredcites →https://doi.org/10.1023/a:1008036704754openalex-snapshot
CombiDOCK: Structure-based combinatorial docking and library design
inferredcites →https://doi.org/10.1023/a:1008066310669openalex-snapshot
DREAM++: Flexible docking program for virtual combinatorial libraries
inferredcites →https://doi.org/10.1023/a:1008167930625openalex-snapshot
A novel method of aligning molecules by local surface shape similarity
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
inferredcites →https://doi.org/10.1038/nrd1129openalex-snapshot
Implications of protein flexibility for drug discovery
inferredcites →https://doi.org/10.1073/pnas.95.14.8011openalex-snapshot
Reaching the global minimum in docking simulations: A Monte Carlo energy minimization approach using Bezier splines
inferredcites →https://doi.org/10.1110/ps.062447107openalex-snapshot
The dominant role of side‐chain backbone interactions in structural realization of amino acid code. ChiRotor: A side‐chain prediction algorithm based on side‐chain backbone interactions
inferredcites →https://doi.org/10.1110/ps.062501507openalex-snapshot
Efficient molecular docking of NMR structures: Application to HIV‐1 protease
inferredcites →https://doi.org/10.1201/9781420028775.ch3openalex-snapshot
An Analysis of Critical Factors Affecting Docking and Scoring
inferredcites →https://doi.org/10.1201/9781420028775.pt1openalex-snapshot
Virtual Screening

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inferred← citeshttps://doi.org/10.1002/0471266949.bmc148openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch8openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200904215openalex-snapshot
ChemInform Abstract: Fully Automated Molecular Mechanics Based Induced Fit Protein—Ligand Docking Method.
inferred← citeshttps://doi.org/10.1002/etc.389openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jhet.749openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.200900078openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.202400336openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.24199openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7355_2009_3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_19openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-09976-7_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-012-0339-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-013-0753-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-026-03621-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00253-016-7631-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.abb.2015.08.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bpj.2011.11.4008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.btre.2015.04.003openalex-snapshot
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Substrate-induced Changes in Protease Active Site Conformation Impact on Subsequent Reactions with Substrates
inferred← citeshttps://doi.org/10.1074/jbc.m112.371138openalex-snapshot
Conformational Changes Relevant to Channel Activity and Folding within the first Nucleotide Binding Domain of the Cystic Fibrosis Transmembrane Conductance Regulator
inferred← citeshttps://doi.org/10.1074/jbc.m114.566729openalex-snapshot
Allosteric Inhibitors of the Eya2 Phosphatase Are Selective and Inhibit Eya2-mediated Cell Migration
inferred← citeshttps://doi.org/10.1080/07391102.2019.1567392openalex-snapshot
Exploring the cause of the inhibitor 4AX attaching to binding site disrupting protein tyrosine phosphatase 4A1 trimerization by molecular dynamic simulation
inferred← citeshttps://doi.org/10.1080/07391102.2022.2121943openalex-snapshot
Identification of novel inhibitors of Neisseria gonorrhoeae MurI using homology modeling, structure-based pharmacophore, molecular docking, and molecular dynamics simulation-based approach
inferred← citeshttps://doi.org/10.1080/07391102.2023.2213346openalex-snapshot
Integration of ligand and structure-based pharmacophore screening for the identification of novel natural leads against Euchromatic histone lysine methyltransferase 2 (EHMT2/G9a)
inferred← citeshttps://doi.org/10.1080/08927022.2011.577074openalex-snapshot
Treat Alzheimer's disease by traditional Chinese medicine?
inferred← citeshttps://doi.org/10.1080/1062936x.2025.2452001openalex-snapshot
Targeting human arginyltransferase and post-translational protein arginylation: a pharmacophore-based multilayer screening and molecular dynamics approach to discover novel inhibitors with therapeutic promise
inferred← citeshttps://doi.org/10.1080/21691401.2021.1903021openalex-snapshot
Prioritization and characterization of validated biofilm blockers targeting glucosyltransferase C of Streptococcus mutans
inferred← citeshttps://doi.org/10.1093/carcin/bgad086openalex-snapshot
Actinomycin D synergizes with Doxorubicin in triple-negative breast cancer by inducing P53-dependent cell apoptosis
inferred← citeshttps://doi.org/10.1093/nar/gkv306openalex-snapshot
MTiOpenScreen: a web server for structure-based virtual screening
inferred← citeshttps://doi.org/10.1098/rsos.171271openalex-snapshot
In vitro evaluation of the effect of C-4 substitution on methylation of 7,8-dihydroxycoumarin: metabolic profile and catalytic kinetics
inferred← citeshttps://doi.org/10.1111/cbdd.13142openalex-snapshot
A structure‐based strategy toward the development of novel candidates for antimycobacterial activity: Synthesis, biological evaluation, and docking study
inferred← citeshttps://doi.org/10.1124/jpet.117.246389openalex-snapshot
The Nurr1 Ligand,1,1-bis(3′-Indolyl)-1-(p-Chlorophenyl)Methane, Modulates Glial Reactivity and Is Neuroprotective in MPTP-Induced Parkinsonism
inferred← citeshttps://doi.org/10.1124/mol.110.070086openalex-snapshot
A Mechanistic and Structural Analysis of the Inhibition of the 90-kDa Heat Shock Protein by the Benzoquinone and Hydroquinone Ansamycins
inferred← citeshttps://doi.org/10.1124/mol.113.090654openalex-snapshot
19-Substituted Benzoquinone Ansamycin Heat Shock Protein-90 Inhibitors: Biological Activity and Decreased Off-Target Toxicity
inferred← citeshttps://doi.org/10.1124/mol.118.112631openalex-snapshot
Compensatory Expression of Nur77 and Nurr1 Regulates NF-κB–Dependent Inflammatory Signaling in Astrocytes
inferred← citeshttps://doi.org/10.1128/aac.03537-14openalex-snapshot
Effect of Asparagine Substitutions in the YXN Loop of a Class C β-Lactamase of Acinetobacter baumannii on Substrate and Inhibitor Kinetics
inferred← citeshttps://doi.org/10.1142/s2737416524500418openalex-snapshot
An Integrative Computational Approach for Design and Evaluation of Novel [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Analogues as Dual-Action Anti-Retroviral and Anti-Bacterial Agents: Insights into Rational Drug Design Strategies
inferred← citeshttps://doi.org/10.1158/1535-7163.mct-15-0703openalex-snapshot
Structure-Based Screen Identification of a Mammalian Ste20-like Kinase 4 (MST4) Inhibitor with Therapeutic Potential for Pituitary Tumors
inferred← citeshttps://doi.org/10.1186/1471-2105-9-438openalex-snapshot
AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
inferred← citeshttps://doi.org/10.1186/2043-9113-2-10openalex-snapshot
A comparative analysis of protein targets of withdrawn cardiovascular drugs in human and mouse
inferred← citeshttps://doi.org/10.1210/me.2014-1102openalex-snapshot
Diindolylmethane Analogs Bind NR4A1 and Are NR4A1 Antagonists in Colon Cancer Cells
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1006705openalex-snapshot
Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures
inferred← citeshttps://doi.org/10.1371/journal.pone.0038459openalex-snapshot
Characterization of 4-HNE Modified L-FABP Reveals Alterations in Structural and Functional Dynamics
inferred← citeshttps://doi.org/10.1371/journal.pone.0062955openalex-snapshot
Inhibitor Discovery of Full-Length New Delhi Metallo-β-Lactamase-1 (NDM-1)
inferred← citeshttps://doi.org/10.1371/journal.pone.0135293openalex-snapshot
Novel Penicillin Analogues as Potential Antimicrobial Agents; Design, Synthesis and Docking Studies
inferred← citeshttps://doi.org/10.1517/17460441.2013.794780openalex-snapshot
Automated docking for novel drug discovery
inferred← citeshttps://doi.org/10.18103/mra.v7i12.2014openalex-snapshot
Developing selective L-Amino Acid Transport 1 (LAT1) inhibitors: A Structure-Activity Relationship overview
inferred← citeshttps://doi.org/10.18632/oncotarget.16595openalex-snapshot
Synthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors
inferred← citeshttps://doi.org/10.18632/oncotarget.16600openalex-snapshot
The design of novel inhibitors for treating cancer by targeting CDC25B through disruption of CDC25B-CDK2/Cyclin A interaction using computational approaches
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3214353/v1openalex-snapshot
Investigation of the molecular mechanism of Xiangsha Liujun Pill in the treatment of gastritis based on network pharmacology and molecular docking
inferred← citeshttps://doi.org/10.2147/dddt.s110997openalex-snapshot
Novel glyoxalase-I inhibitors possessing a “zinc-binding feature” as potential anticancer agents
inferred← citeshttps://doi.org/10.2174/0113816128322984240725055333openalex-snapshot
Design of Novel Imidazole Derivatives as Potential Non-nucleoside Reverse Transcriptase Inhibitors using Molecular Docking and Dynamics Strategies
inferred← citeshttps://doi.org/10.2174/1389557520666200619182519openalex-snapshot
Effective Pharmacophore for CDC25 Phosphatases Enzyme Inhibitors: Newly Synthesized Bromothiazolopyrimidine Derivatives
inferred← citeshttps://doi.org/10.2174/156802611794863544openalex-snapshot
Accounting for Induced-Fit Effects in Docking: What is Possible and What is Not?
inferred← citeshttps://doi.org/10.2174/1570180815666181023110736openalex-snapshot
Pharmacophore Modeling and Docking Studies to Investigate Potential Leads for the Development of β -Secretase APP Cleavage Enzyme-1 (BACE-1) Inhibitors
inferred← citeshttps://doi.org/10.2174/1573406418666221012161111openalex-snapshot
In-Silico Prediction of Novel Fused Quinazoline Based Topoisomerase Inhibitors as Anticancer Agents
inferred← citeshttps://doi.org/10.2174/157340909789577856openalex-snapshot
Modeling Reality for Optimal Docking of Small Molecules to Biological Targets
inferred← citeshttps://doi.org/10.2174/1573409914666181029123746openalex-snapshot
3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues
inferred← citeshttps://doi.org/10.22376/ijpbs.2018.9.1.p1-15openalex-snapshot
Synthesis, characterization, antibacterial activities and molecular docking studies of some novel therapeutic N, N'- disubstituted β-branched Nitroolefin Piperazine derivatives
inferred← citeshttps://doi.org/10.26479/2019.0502.78openalex-snapshot
Computational Studies to Decipher the Plausible Inhibition of Type III Secretion System (t3ss) Atpases Involved in Bacterial Motility and Virulence
inferred← citeshttps://doi.org/10.3389/fchem.2024.1404573openalex-snapshot
In silico discovery of potential PPI inhibitors for anti-lung cancer activity by targeting the CCND1-CDK4 complex via the P21 inhibition mechanism
inferred← citeshttps://doi.org/10.3389/fimmu.2020.584364openalex-snapshot
Computational Modeling of NLRP3 Identifies Enhanced ATP Binding and Multimerization in Cryopyrin-Associated Periodic Syndromes
inferred← citeshttps://doi.org/10.3390/cells10092449openalex-snapshot
Evaluation of Effects of Ractopamine on Cardiovascular, Respiratory, and Locomotory Physiology in Animal Model Zebrafish Larvae
inferred← citeshttps://doi.org/10.3390/chemistry8030037openalex-snapshot
In Silico Identification of Hit Compound to Counteract A-Series Nerve Agents Poisoning
inferred← citeshttps://doi.org/10.3390/ijms11093252openalex-snapshot
A Computational Simulation Study of Benzamidine Derivatives Binding to Arginine-Specific Gingipain (HRgpA) from Periodontopathogen Porphyromonas gingivalis
inferred← citeshttps://doi.org/10.3390/ijms17071119openalex-snapshot
Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future
inferred← citeshttps://doi.org/10.3390/ijms18010137openalex-snapshot
A Thoroughly Validated Virtual Screening Strategy for Discovery of Novel HDAC3 Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms21218088openalex-snapshot
Vitamin B3-Based Biologically Active Compounds as Inhibitors of Human Cholinesterases
inferred← citeshttps://doi.org/10.3390/ijms232113388openalex-snapshot
Potential of Vitamin B6 Dioxime Analogues to Act as Cholinesterase Ligands
inferred← citeshttps://doi.org/10.3390/ijms25010155openalex-snapshot
Profiling Novel Quinuclidine-Based Derivatives as Potential Anticholinesterase Drugs: Enzyme Inhibition and Effects on Cell Viability
inferred← citeshttps://doi.org/10.3390/ijms251910600openalex-snapshot
Regulatory Role of IL6 in Immune-Related Adverse Events during Checkpoint Inhibitor Treatment in Melanoma
inferred← citeshttps://doi.org/10.3390/ijms262010191openalex-snapshot
Exploring the Therapeutic Potential of Moringa oleifera Against Lung Cancer Through Network Modeling and Molecular Docking Analysis
inferred← citeshttps://doi.org/10.3390/md18090479openalex-snapshot
Absolute Configurations and Chitinase Inhibitions of Quinazoline-Containing Diketopiperazines from the Marine-Derived Fungus Penicillium polonicum
inferred← citeshttps://doi.org/10.3390/md19120714openalex-snapshot
Structure Revision and Protein Tyrosine Phosphatase Inhibitory Activity of Drazepinone
inferred← citeshttps://doi.org/10.3390/molecules19056609openalex-snapshot
In Silico Docking, Molecular Dynamics and Binding Energy Insights into the Bolinaquinone-Clathrin Terminal Domain Binding Site
inferred← citeshttps://doi.org/10.3390/molecules22020236openalex-snapshot
Bioactive Benzofuran Derivatives from Cortex Mori Radicis, and Their Neuroprotective and Analgesic Activities Mediated by mGluR1
inferred← citeshttps://doi.org/10.3390/molecules24162870openalex-snapshot
Discovery of Novel DPP-IV Inhibitors as Potential Candidates for the Treatment of Type 2 Diabetes Mellitus Predicted by 3D QSAR Pharmacophore Models, Molecular Docking and De Novo Evolution
inferred← citeshttps://doi.org/10.3390/molecules28020576openalex-snapshot
Drug Repurposing to Inhibit Histamine N-Methyl Transferase
inferred← citeshttps://doi.org/10.3390/molecules28196800openalex-snapshot
The Lateral Metalation of Isoxazolo[3,4-d]pyridazinones towards Hit-to-Lead Development of Selective Positive Modulators of Metabotropic Glutamate Receptors
inferred← citeshttps://doi.org/10.3390/ph15101220openalex-snapshot
Design, Synthesis and Biological Evaluation of Biscarbamates as Potential Selective Butyrylcholinesterase Inhibitors for the Treatment of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.3390/pharmaceutics14061305openalex-snapshot
4-Aminoquinoline-Based Adamantanes as Potential Anticholinesterase Agents in Symptomatic Treatment of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.34040/ijcb.3.1.2014.06openalex-snapshot
COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE
inferred← citeshttps://doi.org/10.3410/f.736203164.793568382openalex-snapshot
Faculty Opinions recommendation of A newly developed anesthetic based on a unique chemical core.
inferred← citeshttps://doi.org/10.4155/fmc.15.150openalex-snapshot
Sampling of Conformational Ensemble for Virtual Screening Using Molecular Dynamics Simulations and Normal Mode Analysis
inferred← citeshttps://doi.org/10.4172/pharmaceutical-sciences.1000410openalex-snapshot
Therapeutic Potential of PI3K/Akt/mTOR Signalling Pathway: Effective Combination Therapy for Cancer
inferred← citeshttps://doi.org/10.47749/t/unicamp.2020.1265983openalex-snapshot
Estudos in silico e in vitro das interações da hesperidina/hesperitina na formação do complexo de inclusão com a hidroxipropil-beta-ciclodextrina (hp-beta-cd) e na inibição da inositol monofosfatase 2 (IMPase 2)
inferred← citeshttps://doi.org/10.5012/bkcs.2012.33.5.1597openalex-snapshot
The Identification of Binding Mode for Arabidopsis thaliana 7-Keto-8-aminopelargonic Acid Synthase (AtKAPAS) Inhibitors
inferred← citeshttps://doi.org/10.5772/60966openalex-snapshot
Binding Mode Identification for 7-keto-8-Aminopelargonic Acid Synthase (AtKAPAS) Inhibitors
inferred← citeshttps://doi.org/10.6026/97320630008678openalex-snapshot
Molecular docking of (5E)-3-(2-aminoethyl)-5-(2-thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme
inferred← citeshttps://doi.org/10.70675/b4fda7f8z33f2z49cdzab44zb39365720137openalex-snapshot
Approche multi-échelle pour l’étude de la réaction de N-acylation enzymatique d’acides aminés
inferred← citeshttps://doi.org/10.7324/jabb.2017.50306openalex-snapshot
CD and Computational studies on Aß (1-16) suggests determinants of ligand binding and plausible prevention of metal induced toxicity via Betaine like molecules
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