134 related articles for article (PubMed ID: 31246457)
1. A Fast Ab Initio Predictor Tool for Covalent Reactivity Estimation of Acrylamides.
Palazzesi F; Grundl MA; Pautsch A; Weber A; Tautermann CS
J Chem Inf Model; 2019 Aug; 59(8):3565-3571. PubMed ID: 31246457
[TBL] [Abstract][Full Text] [Related]
2. BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity.
Palazzesi F; Hermann MR; Grundl MA; Pautsch A; Seeliger D; Tautermann CS; Weber A
J Chem Inf Model; 2020 Jun; 60(6):2915-2923. PubMed ID: 32250627
[TBL] [Abstract][Full Text] [Related]
3. Covalent inhibitor reactivity prediction by the electrophilicity index-in and out of scope.
Hermann MR; Pautsch A; Grundl MA; Weber A; Tautermann CS
J Comput Aided Mol Des; 2021 Apr; 35(4):531-539. PubMed ID: 33015740
[TBL] [Abstract][Full Text] [Related]
4. Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity.
Lonsdale R; Burgess J; Colclough N; Davies NL; Lenz EM; Orton AL; Ward RA
J Chem Inf Model; 2017 Dec; 57(12):3124-3137. PubMed ID: 29131621
[TBL] [Abstract][Full Text] [Related]
5. Binding Mode Prediction and Virtual Screening Applications by Covalent Docking.
Scarpino A; Ferenczy GG; Keserű GM
Methods Mol Biol; 2021; 2266():73-88. PubMed ID: 33759121
[TBL] [Abstract][Full Text] [Related]
6. Targeting biomolecules with reversible covalent chemistry.
Bandyopadhyay A; Gao J
Curr Opin Chem Biol; 2016 Oct; 34():110-116. PubMed ID: 27599186
[TBL] [Abstract][Full Text] [Related]
7. A study of the reactivity of S
Mukherjee H; Debreczeni J; Breed J; Tentarelli S; Aquila B; Dowling JE; Whitty A; Grimster NP
Org Biomol Chem; 2017 Nov; 15(45):9685-9695. PubMed ID: 29119993
[TBL] [Abstract][Full Text] [Related]
8. Limitations of Ligand-Only Approaches for Predicting the Reactivity of Covalent Inhibitors.
Voice A; Tresadern G; van Vlijmen H; Mulholland A
J Chem Inf Model; 2019 Oct; 59(10):4220-4227. PubMed ID: 31498988
[TBL] [Abstract][Full Text] [Related]
9. Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation.
Yu W; Weber DJ; MacKerell AD
J Chem Theory Comput; 2023 May; 19(10):3007-3021. PubMed ID: 37115781
[TBL] [Abstract][Full Text] [Related]
10. Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.
Capoferri L; Lodola A; Rivara S; Mor M
J Chem Inf Model; 2015 Mar; 55(3):589-99. PubMed ID: 25658136
[TBL] [Abstract][Full Text] [Related]
11. Characterising covalent warhead reactivity.
Martin JS; MacKenzie CJ; Fletcher D; Gilbert IH
Bioorg Med Chem; 2019 May; 27(10):2066-2074. PubMed ID: 30975501
[TBL] [Abstract][Full Text] [Related]
12. BIreactive: Expanding the Scope of Reactivity Predictions to Propynamides.
Hermann MR; Tautermann CS; Sieger P; Grundl MA; Weber A
Pharmaceuticals (Basel); 2023 Jan; 16(1):. PubMed ID: 36678612
[TBL] [Abstract][Full Text] [Related]
13. Application of Dually Activated Michael Acceptor to the Rational Design of Reversible Covalent Inhibitor for Enterovirus 71 3C Protease.
Ma Y; Li L; He S; Shang C; Sun Y; Liu N; Meek TD; Wang Y; Shang L
J Med Chem; 2019 Jul; 62(13):6146-6162. PubMed ID: 31184893
[TBL] [Abstract][Full Text] [Related]
14. Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology.
Gehringer M; Laufer SA
J Med Chem; 2019 Jun; 62(12):5673-5724. PubMed ID: 30565923
[TBL] [Abstract][Full Text] [Related]
15. Structure-based design and synthesis of covalent-reversible inhibitors to overcome drug resistance in EGFR.
Basu D; Richters A; Rauh D
Bioorg Med Chem; 2015 Jun; 23(12):2767-80. PubMed ID: 25975640
[TBL] [Abstract][Full Text] [Related]
16. Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO-LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3.
Gil DM; Tuttolomondo ME; Ben Altabef A
Spectrochim Acta A Mol Biomol Spectrosc; 2015; 149():408-18. PubMed ID: 25974674
[TBL] [Abstract][Full Text] [Related]
17. Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.
Yu HS; Gao C; Lupyan D; Wu Y; Kimura T; Wu C; Jacobson L; Harder E; Abel R; Wang L
J Chem Inf Model; 2019 Sep; 59(9):3955-3967. PubMed ID: 31425654
[TBL] [Abstract][Full Text] [Related]
18. Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Serafimova IM; Pufall MA; Krishnan S; Duda K; Cohen MS; Maglathlin RL; McFarland JM; Miller RM; Frödin M; Taunton J
Nat Chem Biol; 2012 Apr; 8(5):471-6. PubMed ID: 22466421
[TBL] [Abstract][Full Text] [Related]
19. Relative roles of K region and bay region towards determining the carcinogenic potencies of polycyclic aromatic hydrocarbons.
Mohammad SN
Cancer Biochem Biophys; 1985 Jun; 8(1):41-6. PubMed ID: 4027944
[TBL] [Abstract][Full Text] [Related]
20. Reactivity of Acrylamides Causes Cytotoxicity and Activates Oxidative Stress Response.
Huchthausen J; Escher BI; Grasse N; König M; Beil S; Henneberger L
Chem Res Toxicol; 2023 Aug; 36(8):1374-1385. PubMed ID: 37531411
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]