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EMBM − A New Enzyme Mechanism-Based Method for Rational Design of Chemical Sites of Covalent Inhibitors

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Why Enzymes Are Proficient Catalysts: Beyond the Pauling Paradigm
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Enzyme Isoselective Inhibitors: A Tool for Binding‐Trend Analysis
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Enzyme Isoselective Inhibitors: Application to Drug Design
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Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules
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Screening of the active site from water by the incoming ligand triggers catalysis and inhibition in serine proteases
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The mechanism of papain inhibition by peptidyl aldehydes
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Anionic Tetrahedral Complexes as Serine Protease Inhibitors
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inferredcites →https://doi.org/10.1016/j.bmc.2007.11.015openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2005.10.017openalex-snapshot
Enzymatic transition states and transition state analogues
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Beware of q2!
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The Depth of Chemical Time and the Power of Enzymes as Catalysts
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Why Enzymes Are Proficient Catalysts: Beyond the Pauling Paradigm
inferredcites →https://doi.org/10.1021/bi00522a026openalex-snapshot
Mechanism of association of N-acetyl-L-phenylalanylglycinal to papain
inferredcites →https://doi.org/10.1021/bi050247eopenalex-snapshot
Mechanistic Basis of Enzyme-Targeted Drugs
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Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
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Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage
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Analysis of Conformational Coverage. 2. Applications of Conformational Models
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Electrostatic Basis for Enzyme Catalysis
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Comparison of carboxypeptidase A and thermolysin: inhibition by phosphonamidates
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Peptidyl .alpha.-ketoheterocyclic inhibitors of human neutrophil elastase. 2. Effect of varying the heterocyclic ring on in vitro potency
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Peptidyl .alpha.-ketoheterocyclic inhibitors of human neutrophil elastase. 3. In vitro and in vivo potency of a series of peptidyl .alpha.-ketobenzoxazoles
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Potent and Selective Nonpeptide Inhibitors of Caspases 3 and 7
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Design of Potent, Selective, and Orally Bioavailable Inhibitors of Cysteine Protease Cathepsin K
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In-Depth Study of Tripeptide-Based α-Ketoheterocycles as Inhibitors of Thrombin. Effective Utilization of the S1‘ Subsite and Its Implications to Structure-Based Drug Design
inferredcites →https://doi.org/10.1021/jm800311kopenalex-snapshot
Discovery and Development of Fatty Acid Amide Hydrolase (FAAH) Inhibitors
inferredcites →https://doi.org/10.1021/jm960603eopenalex-snapshot
Design, Synthesis, and Evaluation of Nonpeptidic Inhibitors of Human Rhinovirus 3C Protease
inferredcites →https://doi.org/10.1038/223704a0openalex-snapshot
Transition State Analogues for Enzyme Catalysis
inferredcites →https://doi.org/10.1038/nrd2796openalex-snapshot
The influence of lead discovery strategies on the properties of drug candidates
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COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
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Development of Quantitative Structure-Activity Relationships and Its Application in Rational Drug Design

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/ijch.201300144openalex-snapshot
From Catalytic Mechanism to Rational Design of Reversible Covalent Inhibitors of Serine and Cysteine Hydrolases
inferred← citeshttps://doi.org/10.1002/minf.201300099openalex-snapshot
Application of EMBM to Structure‐Based Design of Warheads for Protease Inhibitors
inferred← citeshttps://doi.org/10.1007/978-3-031-51552-1_3openalex-snapshot
Methods of Enzyme Kinetics
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11519-3openalex-snapshot
Modeling Covalent Protein-Ligand Interactions
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.02.059openalex-snapshot
A new method for filtering of reactive “warheads” of transition-state analog protease inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01278openalex-snapshot
Mechanism-Based and Computational-Driven Covalent Drug Design
inferred← citeshttps://doi.org/10.1021/jp409604nopenalex-snapshot
Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of ParasiticSchistosoma mansoniCysteine Peptidase by Vinyl Sulfone Inhibitors
inferred← citeshttps://doi.org/10.1038/s42004-025-01606-yopenalex-snapshot
Structure-based rational design of covalent probes
inferred← citeshttps://doi.org/10.1101/2025.08.20.671340openalex-snapshot
Tunable nucleofugality in carbamoyl-bearing covalent cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1186/1471-2105-15-150openalex-snapshot
From sequence to enzyme mechanism using multi-label machine learning
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