{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T21:12:55Z","timestamp":1782767575209,"version":"3.54.5"},"reference-count":61,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,3,1]],"date-time":"2026-03-01T00:00:00Z","timestamp":1772323200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004704","name":"National Research Council of Thailand","doi-asserted-by":"publisher","award":["N42A650386"],"award-info":[{"award-number":["N42A650386"]}],"id":[{"id":"10.13039\/501100004704","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007120","name":"King Mongkut's Institute of Technology Ladkrabang","doi-asserted-by":"publisher","award":["NRCT5-RGJ63021-171"],"award-info":[{"award-number":["NRCT5-RGJ63021-171"]}],"id":[{"id":"10.13039\/501100007120","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic &amp; Medicinal Chemistry"],"published-print":{"date-parts":[[2026,3]]},"DOI":"10.1016\/j.bmc.2025.118544","type":"journal-article","created":{"date-parts":[[2026,1,2]],"date-time":"2026-01-02T16:08:29Z","timestamp":1767370109000},"page":"118544","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Computationally guided design of N4-(2-methyl-2H-indazol-6-yl)-N2-phenylpyrimidine-2,4-diamine inhibitors of EGFR kinase targeting Cys797"],"prefix":"10.1016","volume":"134","author":[{"given":"Adchata","family":"Konsue","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Duangkamol","family":"Gleeson","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kiattawee","family":"Choowongkomon","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Donald J.L.","family":"Jones","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pimkhuan","family":"Hannanta-anan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Robert G.","family":"Britton","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M. Paul","family":"Gleeson","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.bmc.2025.118544_bb0005","doi-asserted-by":"crossref","first-page":"1912","DOI":"10.1126\/science.1075762","article-title":"The protein kinase complement of the human genome","volume":"298","author":"Manning","year":"2002","journal-title":"Science"},{"key":"10.1016\/j.bmc.2025.118544_bb0010","doi-asserted-by":"crossref","first-page":"1160","DOI":"10.1056\/NEJMra0707704","article-title":"EGFR antagonists in cancer treatment","volume":"358","author":"Ciardiello","year":"2008","journal-title":"N Engl J Med"},{"key":"10.1016\/j.bmc.2025.118544_bb0015","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1007\/s12253-017-0377-1","article-title":"Epidermal growth factor receptor (EGFR) kinase inhibitors and non-small cell lung Cancer (NSCLC) \u2013 advances in molecular diagnostic techniques to facilitate targeted therapy","volume":"24","author":"Ghafoor","year":"2018","journal-title":"Pathol Oncol Res"},{"key":"10.1016\/j.bmc.2025.118544_bb0020","doi-asserted-by":"crossref","first-page":"1861","DOI":"10.1016\/j.bmcl.2016.02.067","article-title":"Recent progress on third generation covalent EGFR inhibitors, bioorg. & med","volume":"26","author":"Cheng","year":"2016","journal-title":"Chem Lett"},{"key":"10.1016\/j.bmc.2025.118544_bb0025","doi-asserted-by":"crossref","first-page":"6844","DOI":"10.1021\/acs.jmedchem.5b01082","article-title":"Targeting drug resistance in EGFR with covalent inhibitors: a structure-based design approach","volume":"58","author":"Engel","year":"2015","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0030","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1038\/s42004-025-01501-6","article-title":"Factors affecting irreversible inhibition of EGFR and influence of chirality on covalent binding","volume":"8","author":"Morese","year":"2025","journal-title":"Comm Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0035","doi-asserted-by":"crossref","first-page":"3371","DOI":"10.1039\/D4MD00384E","article-title":"Next-generation EGFR tyrosine kinase inhibitors to overcome C797S mutation in non-small cell lung cancer (2019\u20132024)","volume":"15","author":"Das","year":"2024","journal-title":"RSC Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0040","doi-asserted-by":"crossref","first-page":"4553","DOI":"10.1016\/j.bmc.2017.06.004","article-title":"Synthesis and evaluation of osimertinib derivatives as potent EGFR inhibitors","volume":"25","author":"Gao","year":"2017","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0045","doi-asserted-by":"crossref","first-page":"5489","DOI":"10.2147\/OTT.S114722","article-title":"Osimertinib making a breakthrough in lung cancer targeted therapy","volume":"9","author":"Zhang","year":"2016","journal-title":"Onco Targets Ther"},{"key":"10.1016\/j.bmc.2025.118544_bb0050","doi-asserted-by":"crossref","first-page":"5505","DOI":"10.1016\/j.bmc.2016.09.001","article-title":"Synthesis and biological evaluation of azole-diphenylpyrimidine derivatives (AzDPPYs) as potent T790M mutant form of epidermal growth factor receptor inhibitors","volume":"24","author":"Song","year":"2016","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0055","doi-asserted-by":"crossref","first-page":"2871","DOI":"10.1016\/j.bmc.2016.01.003","article-title":"Discovery of new [1,4]dioxino[2,3-f]quinazoline-based inhibitors of EGFR including the T790M\/L858R mutant","volume":"24","author":"Qin","year":"2016","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0060","doi-asserted-by":"crossref","first-page":"2673","DOI":"10.1016\/j.bmc.2016.04.032","article-title":"Discovery of 5-(methylthio)pyrimidine derivatives as L858R\/T790M mutant selective epidermal growth factor receptor (EGFR) inhibitors","volume":"24","author":"Xiao","year":"2016","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0065","doi-asserted-by":"crossref","first-page":"9109","DOI":"10.1200\/JCO.2022.40.16_suppl.9109","article-title":"Uncommon EGFR mutations on osimertinib, real-life data (UNICORN study): updated results, brain efficacy, and resistance mechanisms","volume":"40","author":"Bar","year":"2022","journal-title":"J Clin Oncol"},{"key":"10.1016\/j.bmc.2025.118544_bb0070","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/j.ejmech.2018.02.051","article-title":"Discovery of 2,4,6-trisubstitued pyrido[3,4-d]pyrimidine derivatives as new EGFR-TKIs","volume":"148","author":"Zhang","year":"2018","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0075","doi-asserted-by":"crossref","first-page":"18463","DOI":"10.1021\/acs.jmedchem.5c01313","article-title":"Direct Ser797 interacted Pteridine-7(8H)-one derivatives as highly selective and orally available EGFRL858R\/T790M\/C797S inhibitors","volume":"68","author":"Jiang","year":"2025","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0080","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2019.111888","article-title":"Discovery of novel 9-heterocyclyl substituted 9H-purines as L858R\/T790M\/C797S mutant EGFR tyrosine kinase inhibitors","volume":"186","author":"Lei","year":"2020","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0085","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1007\/s40265-025-02184-y","article-title":"Limertinib: first approval","volume":"85","author":"Lee","year":"2025","journal-title":"Drugs"},{"key":"10.1016\/j.bmc.2025.118544_bb0090","doi-asserted-by":"crossref","DOI":"10.3389\/fddsv.2022.1050687","article-title":"ASK120067 (limertinib) exerts pre-clinical anti-tumor activity by inhibiting EGFR exon20 insertion","volume":"2","author":"Zhang","year":"2022","journal-title":"Front Drug Discov"},{"key":"10.1016\/j.bmc.2025.118544_bb0095","doi-asserted-by":"crossref","DOI":"10.1016\/j.bmc.2024.117906","article-title":"Design, preparation and biological evaluation of new Rociletinib-inspired analogs as irreversible EGFR inhibitors to treat non-small-cell-lung cancer","volume":"113","author":"Konsue","year":"2024","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0100","doi-asserted-by":"crossref","first-page":"4632","DOI":"10.1021\/jm800566m","article-title":"Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor","volume":"51","author":"Harris","year":"2008","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0105","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1016\/j.ejmech.2017.08.035","volume":"139","author":"Chen","year":"2017","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0110","doi-asserted-by":"crossref","first-page":"7025","DOI":"10.1021\/jm400822z","article-title":"Structure- and reactivity-based development of covalent inhibitors of the activating and gatekeeper mutant forms of the epidermal growth factor receptor (EGFR)","volume":"56","author":"Ward","year":"2013","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0115","doi-asserted-by":"crossref","first-page":"8502","DOI":"10.1021\/acs.jmedchem.0c00891","article-title":"Structural basis of AZD9291 selectivity for EGFR T790M","volume":"63","author":"Yan","year":"2020","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0120","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1016\/j.jsb.2015.10.018","article-title":"Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed","volume":"192","author":"Yosaatmadja","year":"2015","journal-title":"J Struct Biol"},{"key":"10.1016\/j.bmc.2025.118544_bb0125","doi-asserted-by":"crossref","first-page":"838","DOI":"10.1016\/j.bmc.2016.11.035","article-title":"Structure-guided development of covalent TAK1 inhibitors","volume":"25","author":"Tan","year":"2017","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0130","doi-asserted-by":"crossref","first-page":"896","DOI":"10.1016\/j.ejmech.2016.08.055","article-title":"Evaluation of the anti-malarial activity and cytotoxicity of 2,4-diamino-pyrimidine-based kinase inhibitors","volume":"124","author":"Phuangsawai","year":"2016","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0135","doi-asserted-by":"crossref","first-page":"4277","DOI":"10.1016\/j.bmcl.2015.07.089","article-title":"2,4-Diarylamino-pyrimidines as kinase inhibitors co-targeting IGF1R and EGFR(L(8)(5)(8)R\/T(7)(9)(0)M)","volume":"25","author":"Chan","year":"2015","journal-title":"Bioorg Med Chem Lett"},{"key":"10.1016\/j.bmc.2025.118544_bb0140","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1021\/acs.jmedchem.5b01985","volume":"59","author":"Lelais","year":"2016","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0145","doi-asserted-by":"crossref","first-page":"1107","DOI":"10.1016\/j.ejmech.2016.12.006","article-title":"A structure-guided optimization of pyrido[2,3-d]pyrimidin-7-ones as selective inhibitors of EGFRL858R\/T790M mutant with improved pharmacokinetic properties","volume":"126","author":"Yu","year":"2017","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0150","doi-asserted-by":"crossref","first-page":"8249","DOI":"10.1021\/jm500973a","article-title":"Discovery of a potent and selective EGFR inhibitor (AZD9291) of both sensitizing and T790M resistance mutations that spares the wild type form of the receptor","volume":"57","author":"Finlay","year":"2014","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0155","doi-asserted-by":"crossref","first-page":"1312","DOI":"10.1021\/ja066780e","article-title":"Dependence of effective molarity on linker length for an intramolecular protein\u2212ligand system","volume":"129","author":"Krishnamurthy","year":"2007","journal-title":"J Am Chem Soc"},{"key":"10.1016\/j.bmc.2025.118544_bb0160","doi-asserted-by":"crossref","first-page":"10358","DOI":"10.1021\/jacs.9b13391","article-title":"Alkynyl benzoxazines and Dihydroquinazolines as cysteine targeting covalent warheads and their application in identification of selective irreversible kinase inhibitors","volume":"142","author":"McAulay","year":"2020","journal-title":"J Am Chem Soc"},{"key":"10.1016\/j.bmc.2025.118544_bb0165","unstructured":"ChemAxon JChem: www.chemaxon.com."},{"key":"10.1016\/j.bmc.2025.118544_bb0170","doi-asserted-by":"crossref","first-page":"1061","DOI":"10.1016\/j.drudis.2015.05.005","article-title":"Covalent inhibitors in drug discovery: from accidental discoveries to avoided liabilities and designed therapies","volume":"20","author":"Bauer","year":"2015","journal-title":"Drug Discov Today"},{"key":"10.1016\/j.bmc.2025.118544_bb0175","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1021\/acs.jmedchem.3c01502","article-title":"Pitfalls and considerations in determining the potency and mutant selectivity of covalent epidermal growth factor receptor inhibitors","volume":"67","author":"Hoyt","year":"2024","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0180","doi-asserted-by":"crossref","first-page":"81","DOI":"10.3389\/fmolb.2020.00081","article-title":"Structure and characterization of a covalent inhibitor of Src kinase","volume":"19","author":"Gurbani","year":"2020","journal-title":"Front Mol Biosci"},{"key":"10.1016\/j.bmc.2025.118544_bb0185","article-title":"Biochemical characterization of tirabrutinib and other irreversible inhibitors of Bruton's tyrosine kinase reveals differences in on - and off - target inhibition","volume":"1864","author":"Liclican","year":"2020","journal-title":"BBA"},{"key":"10.1016\/j.bmc.2025.118544_bb0190","doi-asserted-by":"crossref","first-page":"421","DOI":"10.2174\/1568026053828411","article-title":"Components of successful lead generation","volume":"5","author":"Davis","year":"2005","journal-title":"Curr Top Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0195","doi-asserted-by":"crossref","first-page":"7590","DOI":"10.1021\/jm5006918","article-title":"Promiscuity and selectivity in covalent enzyme inhibition: a systematic study of electrophilic fragments","volume":"57","author":"J\u00f6st","year":"2014","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0200","doi-asserted-by":"crossref","first-page":"5673","DOI":"10.1021\/acs.jmedchem.8b01153","article-title":"Emerging and re-emerging warheads for targeted covalent inhibitors: applications in medicinal chemistry and chemical biology","volume":"62","author":"Gehringer","year":"2019","journal-title":"J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0205","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2019.111918","article-title":"Design, synthesis and structure\u2013activity relationship of indolylindazoles as potent and selective covalent inhibitors of interleukin-2 inducible T-cell kinase (ITK)","volume":"187","author":"Wang","year":"2020","journal-title":"Eur J Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0210","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1016\/j.chembiol.2012.12.006","article-title":"Developing irreversible inhibitors of the protein kinase cysteinome","volume":"20","author":"Liu","year":"2013","journal-title":"Chem Biol"},{"key":"10.1016\/j.bmc.2025.118544_bb0215","doi-asserted-by":"crossref","first-page":"1070","DOI":"10.1038\/nature08622","article-title":"Novel mutant-selective EGFR kinase inhibitors against EGFR T790M","volume":"462","author":"Zhou","year":"2009","journal-title":"Nature"},{"key":"10.1016\/j.bmc.2025.118544_bb0220","doi-asserted-by":"crossref","first-page":"5273","DOI":"10.1038\/s41598-018-23569-y","article-title":"Discovery of a highly selective JAK3 inhibitor for the treatment of rheumatoid arthritis","volume":"8","author":"Pei","year":"2018","journal-title":"Sci Rep"},{"key":"10.1016\/j.bmc.2025.118544_bb0225","doi-asserted-by":"crossref","first-page":"2155","DOI":"10.1182\/blood-2007-09-115030","article-title":"The specificity of JAK3 kinase inhibitors","volume":"111","author":"Changelian","year":"2008","journal-title":"Blood"},{"key":"10.1016\/j.bmc.2025.118544_bb0230","doi-asserted-by":"crossref","first-page":"440","DOI":"10.2174\/1871520622666220609112816","article-title":"Novel potent EGFR-JAK3 dual-target inhibitor that overcomes KRAS mutation resistance in colorectal Cancer","volume":"23","author":"Wu","year":"2023","journal-title":"Anticancer Agents Med Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0235","article-title":"Discovery of potent EGFR inhibitors with 6-Arylureido-4-anilinoquinazoline derivatives","volume":"12","author":"Li","year":"2021","journal-title":"Front Pharmacol"},{"key":"10.1016\/j.bmc.2025.118544_bb0240","doi-asserted-by":"crossref","first-page":"3353","DOI":"10.1002\/jcb.27605","article-title":"In silico identification and in vitro validation of nogalamycin N-oxide (NSC116555) as a potent anticancer compound against non\u2013small-cell lung cancer cells","volume":"120","author":"Obounchoey","year":"2019","journal-title":"J Cell Biochem"},{"key":"10.1016\/j.bmc.2025.118544_bb0245","doi-asserted-by":"crossref","first-page":"2211","DOI":"10.3390\/molecules26082211","article-title":"Identification of vinyl sulfone derivatives as EGFR tyrosine kinase inhibitor: in vitro and in silico studies","author":"Aiebchun","year":"2021","journal-title":"Molecules"},{"key":"10.1016\/j.bmc.2025.118544_bb0250","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1016\/j.jala.2010.10.002","article-title":"A highly automated assay for determining the aqueous equilibrium solubility of drug discovery compounds","volume":"16","author":"Wenlock","year":"2011","journal-title":"J Assoc Lab Auto"},{"key":"10.1016\/j.bmc.2025.118544_bb0255","series-title":"Gaussian 09, Revision D.01","author":"Frisch","year":"2009"},{"key":"10.1016\/j.bmc.2025.118544_bb0260","doi-asserted-by":"crossref","first-page":"46265","DOI":"10.1074\/jbc.M207135200","article-title":"Structure of the epidermal growth factor receptor kinase domain alone and in complex with a 4-Anilinoquinazoline inhibitor","volume":"277","author":"Stamos","year":"2002","journal-title":"J Biol Chem"},{"key":"10.1016\/j.bmc.2025.118544_bb0265","doi-asserted-by":"crossref","first-page":"53508","DOI":"10.18632\/oncotarget.18588","article-title":"Structural basis of mutant-selectivity and drug-resistance related to CO-1686","volume":"8","author":"Yan","year":"2017","journal-title":"Oncotarget"},{"key":"10.1016\/j.bmc.2025.118544_bb0270","doi-asserted-by":"crossref","first-page":"1437","DOI":"10.1021\/ci900022h","article-title":"QM\/MM as a tool in fragment based drug discovery. A cross-docking, rescoring study of kinase inhibitors","volume":"49","author":"Gleeson","year":"2009","journal-title":"J Chem Inf Model"},{"key":"10.1016\/j.bmc.2025.118544_bb0275","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1-2","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.bmc.2025.118544_bb0280","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","article-title":"Comparison of multiple amber force fields and development of improved protein backbone parameters","volume":"65","author":"Hornak","year":"2006","journal-title":"Proteins Struct Funct Bioinf"},{"key":"10.1016\/j.bmc.2025.118544_bb0285","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0010056","article-title":"Evaluating molecular mechanical potentials for helical peptides and proteins","volume":"5","author":"Thompson","year":"2010","journal-title":"PloS One"},{"key":"10.1016\/j.bmc.2025.118544_bb0290","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1186\/1756-0500-5-367","article-title":"ACPYPE - AnteChamber PYthon parser interfacE","volume":"23","author":"Sousa da Silva","year":"2012","journal-title":"BMC Res Notes"},{"key":"10.1016\/j.bmc.2025.118544_bb0295","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","article-title":"Automatic atom type and bond type perception in molecular mechanical calculations","volume":"25","author":"Wang","year":"2006","journal-title":"J Mol Graph Model"},{"key":"10.1016\/j.bmc.2025.118544_bb0300","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/ct200133y","article-title":"Improved treatment of ligands and coupling effects in empirical calculation and rationalization of pKa values","volume":"7","author":"S\u00f8ndergaard","year":"2011","journal-title":"J Chem Theor Comput"},{"key":"10.1016\/j.bmc.2025.118544_bb0305","doi-asserted-by":"crossref","first-page":"10096","DOI":"10.1063\/1.1808117","article-title":"A modified TIP3P water potential for simulation with Ewald summation","volume":"121","author":"Price","year":"2004","journal-title":"J Chem Phys"}],"container-title":["Bioorganic &amp; Medicinal Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0968089625004869?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0968089625004869?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,1,22]],"date-time":"2026-01-22T21:32:49Z","timestamp":1769117569000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0968089625004869"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3]]},"references-count":61,"alternative-id":["S0968089625004869"],"URL":"https:\/\/doi.org\/10.1016\/j.bmc.2025.118544","relation":{},"ISSN":["0968-0896"],"issn-type":[{"value":"0968-0896","type":"print"}],"subject":[],"published":{"date-parts":[[2026,3]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Computationally guided design of N4-(2-methyl-2H-indazol-6-yl)-N2-phenylpyrimidine-2,4-diamine inhibitors of EGFR kinase targeting Cys797","name":"articletitle","label":"Article Title"},{"value":"Bioorganic & Medicinal Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bmc.2025.118544","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"118544"}}