๊ธฐ๋Šฅ ์ƒ์„ธ ๋ณด๊ณ 

์•ก์…˜์•„์ดํ…œ ์ข…ํ•ฉํ‘œ (A-01~A-10 + ํ™•์žฅ)

์‹ ๋ขฐ๋“ฑ๊ธ‰ ํ‘œ๊ธฐ: HIGH ์‹ค์ธก(์ฝ”๋“œ/PR/๋„ํ‚น) ยท MED surrogate-์ƒ๋Œ€์ˆœ์œ„(Spearman ๊ฒ€์ฆ) ยท LOW surrogate-์ ˆ๋Œ€๊ฐ’(๋ฏธ๊ฒ€์ฆ). ๋ชจ๋“  ์ˆ˜์น˜ ๋’ค์— ๋ฐฐ์ง€ ๋ถ€์ฐฉ.


ํ•ต์‹ฌ ๊ฒฐ๋ก  (๋‘๊ด„์‹ยท3์ค„)
  • 2026-04-06 ํšŒ์˜ ์•ก์…˜์•„์ดํ…œ 10๊ฑด ์ค‘ 6๊ฑด ๋จธ์ง€ ์™„๋ฃŒ(A-01ยทA-04ยทA-05ยทA-09ยทA-10 + A-06 ์ •์–ธ์  ํŒ์ •), 2๊ฑด ๋ถ€๋ถ„(A-02ยทA-03), 1๊ฑด ๋ถ€๋ถ„(A-07), 1๊ฑด ๋ฏธํ™•์ธ(A-06 PoC๋Š” NOT_RECOMMENDED๋กœ ์ข…๊ฒฐ) [๋ฐ์ดํ„ฐ: EV04_action_master.md:10; EV05_action_rest.md:12].
  • ํ•ต์‹ฌ ๋ธ”๋กœ์ปค๋Š” "D-์•„๋ฏธ๋…ธ์‚ฐ ์˜ˆ์ธก ๋ถ€์žฌ" โ€” ํ˜ˆ์ฒญ ๋ฐ˜๊ฐ๊ธฐ 7๊ฐœ ๋„๊ตฌยทpepADMET ๋ชจ๋‘ L-์•„๋ฏธ๋…ธ์‚ฐ ํ•™์Šต์ด๋ผ D-AA ํ›„๋ณด ์ ˆ๋Œ€๊ฐ’ ์‹ ๋ขฐ ๋ถˆ๊ฐ€, ํ˜„์žฌ ์ „๋žต์€ native ๋Œ€๋น„ ์ƒ๋Œ€ ๊ฒŒ์ดํŠธ๋กœ ํ•œ์ • [๋ฐ์ดํ„ฐ: EV04_action_master.md:76-80; EV12_bench_admet.md:142].
  • ํšŒ์˜๋ก ์•ก์…˜์„ ๋„˜์–ด์„  ์ตœ๋Œ€ ์„ฑ๊ณผ๋Š” ๋ฌดํ•œ ๋ฐœ๊ตด ์—”์ง„ โ€” ฮ”marginยทddG ์‹ค์ธก ๊ธฐ๋ฐ˜์œผ๋กœ native ๋Œ€๋น„ ์„ ํƒ์„ฑ +10.54 ํ–ฅ์ƒํ•œ best ํ›„๋ณด ํ™•๋ณด, ์—„๊ฒฉ๊ธฐ์ค€(ฮ”>0 โˆง ฮ”Gโ‰คโˆ’15 โˆง ๋น„๋…์„ฑ) 48๊ฑด ๋™์‹œ ์ถฉ์กฑ [๋ฐ์ดํ„ฐ: global_selectivity_leaderboard.json:3,9-13].

1. ์ฝ๋Š” ๋ฒ• (7์—ด ๊ตฌ์กฐ)

๊ฐ ํ–‰์€ โ‘  ID+์ œ๋ชฉ โ†’ โ‘ก ํšŒ์˜๋ก ์ œ์•ˆ ํ•ด๊ฒฐ๋ฐฉ์•ˆ โ†’ โ‘ข ์ œ์•ˆ ๋ฐฉ๋ฒ•์˜ ๋ฌธ์ œ์  โ†’ โ‘ฃ ์ฑ„ํƒ ๋Œ€์•ˆ โ†’ โ‘ค ๊ตฌํ˜„ํ•œ ๊ธฐ๋Šฅ(file:line) โ†’ โ‘ฅ ์„ฑ๋Šฅ(์ธก์ •๊ฐ’+์‹ ๋ขฐ๋“ฑ๊ธ‰) โ†’ โ‘ฆ ์„ฑ๊ณผยท๊ธฐ๋Œ€ํšจ๊ณผ ์ˆœ์œผ๋กœ ์ฝ๋Š”๋‹ค. โ‘ขยทโ‘ฃ๋Š” "์™œ ์ด ๋Œ€์•ˆ์ธ๊ฐ€"์˜ ๊ธฐ๊ฐ-์ฑ„ํƒ ๊ทผ๊ฑฐ๋ฅผ ๋‹ด๋Š”๋‹ค.

  • ์ƒ‰์ƒ ์˜๋ฏธ: Silo A 3-Arm ๊ฐ€์ƒ์Šคํฌ๋ฆฌ๋‹(NIM, ์ฒญ์ƒ‰), Silo B SST-14 ๋ณ€์ด์ƒ์„ฑ+PyRosetta ๋„ํ‚น(๋…น์ƒ‰). ๋ณธ ํ‘œ์˜ ๋Œ€๋ถ€๋ถ„ ์•ก์…˜์€ Silo B ๊ณ„์—ด(๋„ํ‚นยท์„ ํƒ์„ฑยท์Šค์ฝ”์–ด๋ง)์ด๋ฉฐ, A-02/A-03(๋ฐ˜๊ฐ๊ธฐยทADMET)์€ ๋‘ Silo ๊ณต์œ  ์•ฝ๋ฆฌ ๊ฒŒ์ดํŠธ ๊ณ„์ธต์ด๋‹ค [๋ฐ์ดํ„ฐ: EV09_silo_b_trace.md:5-8].

2. ๊ธฐ๋ณธ ์•ก์…˜์•„์ดํ…œ (A-01 ~ A-10)

ํ‘œ๊ฐ€ ๊ฐ€๋กœ๋กœ ๊ธธ๋‹ค. ๊ฐ ํ–‰์˜ ํ•ต์‹ฌ์€ โ‘ข ๋ฌธ์ œ์  โ†’ โ‘ฃ ๋Œ€์•ˆ ์ „ํ™˜๊ณผ โ‘ฅ ์‹ ๋ขฐ๋“ฑ๊ธ‰์ด๋‹ค.

โ‘  IDยท์ œ๋ชฉ โ‘ก ํšŒ์˜๋ก ์ œ์•ˆ โ‘ข ์ œ์•ˆ ๋ฐฉ๋ฒ•์˜ ๋ฌธ์ œ์  โ‘ฃ ์ฑ„ํƒ ๋Œ€์•ˆ โ‘ค ๊ตฌํ˜„ ๊ธฐ๋Šฅ (file:line) โ‘ฅ ์„ฑ๋Šฅ (์ธก์ •๊ฐ’+์‹ ๋ขฐ๋“ฑ๊ธ‰) โ‘ฆ ์„ฑ๊ณผยท๊ธฐ๋Œ€ํšจ๊ณผ
A-01 SSTR1/3/4/5 ์œ„์น˜ ์ง€์ • ๋„ํ‚นยท์žฌ๋„ํ‚น โœ… SSTR2 cryo-EM(7T10/7T11) ๊ธฐ๋ฐ˜ ECL/TM ํ•ต์‹ฌ์ž”๊ธฐ(77-314)๋กœ ํฌ์ผ“ ์ขŒํ‘œ ์„ค์ • ํ›„ SSTR1/3/4/5 ์ •๋ ฌยทBoltz-2 off-target ๋„ํ‚น [๋ฐ์ดํ„ฐ: A-01_โ€ฆdocking.md:12-21] ๊ตฌ์กฐ ID ๋ถˆ์ผ์น˜(ํšŒ์˜๋ก 7T10 vs ๋กœ์ปฌ 7XNA), ํฌ์ผ“ ์ขŒํ‘œ ์ˆ˜๋™์ถ”์ถœ ์ž๋™ํ™” ๋„๊ตฌ ๋ฏธ์ œ์‹œ [๋ฐ์ดํ„ฐ: A-01_โ€ฆdocking.md:32-33,39-62] ๊ตฌ์กฐ ID ํ™•์ •โ†’TM-align/cealign ์ •๋ ฌโ†’๊ฒ€์ƒ‰๋ฐ•์Šค 15โ€“20 ร…โ†’WSM/MSM ์„ ํƒ์„ฑ ์‚ฐ์ถœ(A-04 ์—ฐ๋™) [๋ฐ์ดํ„ฐ: A-01_โ€ฆdocking.md:37-93] off-target ์„ ํƒ์„ฑ ์ •๋Ÿ‰ํ™” ํŒŒ์ดํ”„๋ผ์ธ. offtarget_dock.py๋Š” ์ˆ˜์šฉ์ฒด CIF/PDB + ํŽฉํƒ€์ด๋“œ ์„œ์—ด์„ ์ž…๋ ฅ๋ฐ›์•„ โ†’ ์ฒด์ธ๋ณ„ SSTR1~5 ๊ณ ์œ  ์‹œ๊ทธ๋‹ˆ์ฒ˜๋ฅผ ๋งค์นญํ•ด ์ˆ˜์šฉ์ฒด๋ฅผ ์‹๋ณ„ํ•˜๊ณ (_SSTR_SIGNATURES/_match_sstr_signature, offtarget_dock.py:71-79,225-233) Boltz-2๋กœ ๋ณตํ•ฉ์ฒด ๊ตฌ์กฐ ์˜ˆ์ธก โ†’ iPTM์„ ddg = -100ร—iptm ํ”„๋ก์‹œ๋กœ ๋ณ€ํ™˜ํ•ด JSON ์ถœ๋ ฅ(offtarget_dock.py:562-589). selectivity_runner.py๋Š” ๊ทธ SSTR2 ddG์™€ off-target ddG๋“ค์„ ๋ฐ›์•„ โ†’ delta_ddg = sstr2_ddg - target_ddg๋กœ ๋ณ€ํ™˜ํ•˜๊ณ  WSM=max(delta), SR=exp(โˆ’ฮ”/RT), Tier(0~3)๋ฅผ ์‚ฐ์ถœ(selectivity_runner.py:122-162) (PR #61, 10 files) [๋ฐ์ดํ„ฐ: EV04:42-46] ์„ ํƒ์„ฑ KPI โ‰ฅ100ร— MED; TM-scoreโ‰ฅ0.8 LOWยท๋ฏธ์ธก์ • [๋ฐ์ดํ„ฐ: EV04:44-46] SSTR2 ์„ ํƒ์„ฑ ์ •๋Ÿ‰ํ™” ๊ธฐ๋ฐ˜ ๋งˆ๋ จ, A-04 ์„ ํƒ์„ฑ ์ž…๋ ฅยทA-09 ํ•„ํ„ฐ [๋ฐ์ดํ„ฐ: EV04:50-53]
A-02 ํ˜ˆ์ฒญ ๋ฐ˜๊ฐ๊ธฐ ์˜ˆ์ธก๋„๊ตฌ ๋น„๊ต ๐ŸŸก 7์ข…(ProtParamยทHLPยทPlifePredยทPeptideRankerยทPeptideStabilityยทpepMSNDยทCAMSOL) RยฒยทSpearman ๋น„๊ต [๋ฐ์ดํ„ฐ: A-02_โ€ฆtools.md:30-51] ๐Ÿ”ด D-์•„๋ฏธ๋…ธ์‚ฐ ์ง€์› 0๊ฐœ โ€” ์ „๋ถ€ L-AA ํ•™์Šต, Octreotide ๋“ฑ D-AA์— ์œ ์‚ฌ๋„ 4.83ร— ๊ณผ๋Œ€์ถ”์ •(์‹ค์ธก 2026-05-20). HLP๋Š” SST-14๋ฅผ 1.6์ดˆ๋กœ ๊ณผ์†Œ์ถ”์ • [๋ฐ์ดํ„ฐ: EV04:76-84] 1์ฐจ ProtParam/HLP ์„ ๋ณ„ + D-AA๋Š” ์ž์ฒด ML ๋˜๋Š” wet-lab ๋ณ‘ํ–‰(์˜์‚ฌ๊ฒฐ์ • ๋ณด๋ฅ˜), MD(RMSD) ์ •๋ฐ€๋ณด์ • ๋กœ๋“œ๋งต [๋ฐ์ดํ„ฐ: EV04:89-93] ๋ฐ˜๊ฐ๊ธฐ ์˜ˆ์ธก ๋„๊ตฌ ํ†ตํ•ฉ wrapper + ์‹ ๋ขฐ๋„ ๋ฉ”ํƒ€ ๋“ฑ๋ก. predict_halflife_pepmsnd.py๋Š” ์„œ์—ด(๋˜๋Š” FASTA)์„ ๋ฐ›์•„ โ†’ peptools conda env์—์„œ PlifePred2๋ฅผ subprocess๋กœ ํ˜ธ์ถœํ•ด 0~1 ํ™•๋ฅ  ์Šค์ฝ”์–ด๋ฅผ ์‚ฐ์ถœํ•˜๋˜, HLE ํšŒ๊ท€ ๊ฐ€์ค‘์น˜ ๋ถ€์žฌ ์‹œ ์‹œ๊ฐ„(h) ํ™˜์‚ฐ์„ ๊ฑฐ๋ถ€ํ•ด ํ™˜๊ฐ์„ ์ฐจ๋‹จํ•˜๋Š” ์ •์ง wrapper๋‹ค(predict_halflife_pepmsnd.py:5-17,50-54). pharmacology_guards.py::ENDPOINT_CONFIDENCE๋Š” 7๊ฐœ ๋„๊ตฌ๋ฅผ P1~P4 ์‹ ๋ขฐ๋“ฑ๊ธ‰์œผ๋กœ ๋“ฑ๋กํ•ด API ์‘๋‹ต์— ๋“ฑ๊ธ‰ยท๊ฒฝ๊ณ ๋ฅผ ์ž๋™ ์ฃผ์ž…ํ•œ๋‹ค(pharmacology_guards.py:26,790,1180-1194) (commit 4d3583c) [๋ฐ์ดํ„ฐ: EV04:99-100] wrapperยท๊ฐ€๋“œ ๋“ฑ๋ก HIGH; SST-14 ์ ˆ๋Œ€์ •ํ™•๋„ ๋„๊ตฌ๊ฐ„ ๋ถˆ์ผ์น˜ LOW; D-AA ์ง€์› 0๊ฐœ HIGH [๋ฐ์ดํ„ฐ: EV04:99-102] ๋ฒค์น˜๋งˆํฌ ๋ฐฉ๋ฒ•๋ก  ์ˆ˜๋ฆฝ. ๋ฏธํ•ด๊ฒฐ(D-AA)์ด A-04ยทA-09 ์‹ ๋ขฐ๋„ ํ•œ๊ณ„๋กœ ์ „ํŒŒ [๋ฐ์ดํ„ฐ: EV04:108-116]
A-03 Fab-ADMET(=pepADMET) ์ •ํ™•๋„ ๊ฒ€์ฆยท์ž์ฒดํ•™์Šต ํ‰๊ฐ€ ๐ŸŸก ํŽฉํƒ€์ด๋“œ ADMET ML(pepADMET) AUC/Acc/F1 ๊ฒ€์ฆ, ํ™˜ํ˜•ยทD-AAยทDOTA ์ฒ˜๋ฆฌ ์—ฌ๋ถ€ ํ™•์ธ, fine-tuning ์š”๊ฑด ์‚ฐ์ • [๋ฐ์ดํ„ฐ: A-03_โ€ฆvalidation.md:28-68] ๐Ÿ”ด REST API HTTP 403 ์ฐจ๋‹จ(2026-05-19), D-AA ๋ฏธ์ง€์› ์ถ”์ •, ์›๋…ผ๋ฌธ ์„ฑ๋Šฅ ๋ฏธํ™•์ธ, ๋ผ์ด์„ ์Šค ๋ณตํ•ฉ์„ฑ(GPL-3.0 vs CC BY-NC-SA) [๋ฐ์ดํ„ฐ: EV04:142-145] ๋กœ์ปฌ git clone(V-02)โ†’Octreotide ์ง์ ‘์ž…๋ ฅ D-AA ๊ฒ€์ฆ(V-03)โ†’์ƒ์—…ํ™œ์šฉ ๋ฒ•๋ฌด๊ฒ€ํ† (V-04)โ†’๋ถ€์กฑ ์‹œ ์ž์ฒด ๋…์„ฑ๋ชจ๋ธ [๋ฐ์ดํ„ฐ: EV04:149-154] pepADMET ์ ์šฉ๊ฐ€๋Šฅ์„ฑ ๊ฐ€๋“œ(๋ณธ์ฒด ๋ฏธ์„ค์น˜, ์„ ์–ธ์  ๊ฒ€์ฆ๋งŒ). pharmacology_guards.py๋Š” ์™ธ๋ถ€ ํŒจํ‚ค์ง€ import ์—†์ด ๋™์ž‘ํ•˜๋Š” stand-alone ๋ชจ๋“ˆ๋กœ โ†’ ํ›„๋ณด ์„œ์—ดยทmodification ์ •๋ณด๋ฅผ ๋ฐ›์•„ check_pepadmet_applicability()๋กœ D-AAยทํ™˜ํ˜•ยทDOTA ๋“ฑ ํ•™์Šต๋ฒ”์œ„ ๋ฐ– ์ž…๋ ฅ์„ ํƒ์ง€ํ•˜๊ณ (pharmacology_guards.py:498), pepADMET ์—”๋“œํฌ์ธํŠธ๋ฅผ ENDPOINT_CONFIDENCE์— ๋“ฑ๋กํ•ด ์‘๋‹ต์— ์‹ ๋ขฐ ๊ฒฝ๊ณ ๋ฅผ ๋ถ€์ฐฉํ•œ๋‹ค(pharmacology_guards.py:790,1039-1054 โ€” grade๋Š” ์›๋…ผ๋ฌธ ์ •ํ™•๋„ ๊ธฐ์ค€ P1, ์ธํ”„๋ผ HTTP 403๊ณผ ๋ถ„๋ฆฌ) โ€” REST ๋ณธ์ฒด๋Š” HTTP 403์œผ๋กœ ๋ฏธ์„ค์น˜ [๋ฐ์ดํ„ฐ: EV04:162-165] HTTP 403 ์ฐจ๋‹จ ํ™•์ธ HIGH; ์›๋…ผ๋ฌธ AUC LOWยท๋ฏธ๊ฒ€์ฆ; ๋กœ์ปฌ ์‹คํ–‰ ๋ฏธ๊ตฌํ˜„ [๋ฐ์ดํ„ฐ: EV04:162-165] ๋ช…์นญ ์ •์ •(Fab-ADMETโ†’pepADMET)์œผ๋กœ ์ถ”์ ์„ฑ ํ™•๋ณด. A-04 ADMET ์ž…๋ ฅ ์‹ ๋ขฐ๋„ ํ˜„ LOW [๋ฐ์ดํ„ฐ: EV04:171-176]
A-04 Top-K ๋ณตํ•ฉ ์Šค์ฝ”์–ด๋ง ์ฒด๊ณ„ โœ… 7๋‹จ๊ณ„ ๋‹ค๋‹จ๊ณ„ ์„ ๋ณ„(์„ ํƒ์„ฑโ‰ฅ100ร—โ†’๋ฐ˜๊ฐ๊ธฐโ†’๋…์„ฑโ†’Lead ํ™•์ •โ†’๋ณ€ํ˜•๊ทœ์น™); Hard Cutoff + WSS + Pareto(NSGA-II) ๋ณ‘์šฉ [๋ฐ์ดํ„ฐ: A-04_โ€ฆscoring.md:14-119] A-02/A-03 ์ž…๋ ฅ ๋ถˆ์™„์ „(ADMET ์‹ ๋ขฐ๋„ LOW), A-05 ฮ”G ๊ธฐ์ค€์„  ์˜์กด, Radiolysis โ‰ค3 ์ž„๊ณ„๊ฐ’ ์‹คํ—˜ ๋ฏธ๊ฒ€์ฆ [๋ฐ์ดํ„ฐ: EV04:204-206] Hard Cutoff(ฮ”Gโ‰คSST14 refยท์„ ํƒ์„ฑโ‰ฅ100ร—ยทADMETโ‰ค0.3ยทRadiolysisโ‰ค3) + WSS ๊ฐ€์ค‘(0.35/0.25/0.20/0.10/0.10) + Pareto front โ†’ Tier S/A/B/FAIL [๋ฐ์ดํ„ฐ: EV04:210-224] 3๋‹จ๊ณ„ ๋ณตํ•ฉ ์Šค์ฝ”์–ด๋ง ์—”์ง„. composite_scorer.py๋Š” ํ›„๋ณด๋ณ„ ddGยท์„ ํƒ์„ฑยท๋ฐ˜๊ฐ๊ธฐยทADMETยทradiolysis ์ง€ํ‘œ๋ฅผ ์ž…๋ ฅ๋ฐ›์•„ โ†’ โ‘  5๊ฐœ Hard Cutoff ๊ฒŒ์ดํŠธ(ddGโ‰คโˆ’95.024 REUยท์„ ํƒ์„ฑโ‰ฅ100ร—ยทradiolysisโ‰ค3ยทADMETโ‰ค0.3ยทinstability<40)๋กœ 1์ฐจ ํ†ต๊ณผ/ํƒˆ๋ฝ ํŒ์ • โ†’ โ‘ก ๊ฐ€์ค‘ํ•ฉ WSS(ddg 0.35ยทselectivity 0.25ยทhalf_life 0.20ยทadmet 0.10ยทradiolysis 0.10)๋ฅผ [0,1]๋กœ ์‚ฐ์ถœ โ†’ โ‘ข ํ›„๋ณดโ‰ฅ50์‹œ NSGA-II Pareto front ๊ณ„์‚ฐ ํ›„ Tier S/A/B/FAIL๋กœ ๋ถ„๋ฅ˜ํ•œ๋‹ค(composite_scorer.py:6-30,60-89). radiolysis_scorer.py๋Š” ์„œ์—ด์„ ๋ฐ›์•„ ์ž”๊ธฐ๋ณ„ ยนโทโทLu ๋ฏผ๊ฐ๋„(CยทM=3, FยทYยทW=2, PยทHยทL=1)๋ฅผ ํ•ฉ์‚ฐํ•˜๋˜ Cys3-Cys14 SS bond๋Š” ์น˜ํ™˜ ๋ถˆ๊ฐ€๋กœ ์ œ์™ธํ•ด ๋ฏผ๊ฐ์ž”๊ธฐ ๊ฐœ์ˆ˜๋ฅผ ์‚ฐ์ถœํ•œ๋‹ค(radiolysis_scorer.py:30-39,88-100) (PR #62, 7 files), ๋‹จ์œ„ํ…Œ์ŠคํŠธ โ‰ฅ10 [๋ฐ์ดํ„ฐ: EV04:230-234] Hard CutoffยทWSSยทPareto ์ „๋ถ€ ๊ตฌํ˜„ HIGH; ๋‹จ ADMETยท๋ฐ˜๊ฐ๊ธฐ ์ž…๋ ฅ ์‹ ๋ขฐ๋„ LOW [๋ฐ์ดํ„ฐ: EV04:230-234,204] ์•ˆ์ •์„ฑ+์„ ํƒ์ง€ ์ด์ค‘๊ตฌ์กฐ ์™„์„ฑ. A-09 ์ž…๋ ฅยทTier-S ์ž๋™ ํ•ฉ์„ฑ์˜๋ขฐ์„œ ์ƒ์„ฑ [๋ฐ์ดํ„ฐ: EV04:240-247]
A-05 SST-14 ๋ ˆํผ๋Ÿฐ์Šค ฮ”G ๊ธฐ์ค€์„  โœ… SST-14 ์›ํ˜• nโ‰ฅ10 ๋ฐ˜๋ณต ๋„ํ‚น์œผ๋กœ ์‹ค์ธก ฮ”G ํš๋“, meanร—0.9 ์•ˆ์ „์—ฌ์œ  ๊ฒŒ์ดํŠธ, 3๋‹จ๊ณ„(Rosettaโ†’MM-GBSAโ†’FEP/TI) [๋ฐ์ดํ„ฐ: A-05_โ€ฆdG.md:22-94] ๋„๊ตฌ๊ฐ„ ๋‹จ์œ„ ๋ถˆ์ผ์น˜(FlexPepDock REU vs Boltz-2 REU ์ง์ ‘๋น„๊ต ๊ธˆ์ง€), ํ•˜๋“œ์ฝ”๋”ฉ ํด๋ฐฑ(-5.0) 5๊ณณ ์‚ฐ์žฌ, 2ยท3์ฐจ ๋ฏธ๊ตฌํ˜„ [๋ฐ์ดํ„ฐ: EV04:275-277] SSOT gate_thresholds.yaml::rosetta_ddg_max=FlexPepDock meanร—0.9 = 498.4713; Boltz-2 ref โˆ’95.024 REU ๋ณ„๋„ ๋ณด๊ด€ [๋ฐ์ดํ„ฐ: EV04:283-286] ์ž„๊ณ„๊ฐ’ ๋‹จ์ผ์ง„์‹ค์›์ฒœ(SSOT) + ๋ฌธํ—Œ์ •๋‹ต ํšŒ๊ท€๊ฐ€๋“œ. gate_thresholds.yaml์— SST-14 ์‹ค์ธก ๊ธฐ๋ฐ˜ ๊ฒŒ์ดํŠธ(rosetta_ddg_max=FlexPepDock meanร—0.9)๋ฅผ ํ•œ ๊ณณ์— ์ •์˜ํ•ด ์ฝ”๋“œ ์‚ฐ์žฌ ํด๋ฐฑ(-5.0)์„ ๋Œ€์ฒดํ•œ๋‹ค. pharmacology_guards.py::LITERATURE_VALUES๋Š” Kyte-DoolittleยทRadzicka-Wolfenden ๋“ฑ ์ถœ์ฒ˜๊ฐ€ ์ธ์šฉ๋œ ๋ฌธํ—Œ ์ •๋‹ต ํ…Œ์ด๋ธ”์„ ๋ณด์œ ํ•˜๊ณ  โ†’ assert_literature_value()/audit_table()๋กœ ์ฝ”๋“œ์˜ lookup table์„ ๋ฌธํ—Œ๊ฐ’๊ณผ ๋Œ€์กฐํ•ด ์˜ค๊ธฐ์žฌ(H-01)ยท๋ถ€ํ˜ธ์—ญ์ „(H-02)์„ ์ฐจ๋‹จํ•œ๋‹ค(pharmacology_guards.py:56-75,640,679-695) (main 8e7e1cc) [๋ฐ์ดํ„ฐ: EV04:294-295] FlexPepDock mean 553.857 REU, ฯƒ=4.024 (n=10, KPI ฯƒ<5 ์ถฉ์กฑ) HIGH; ํด๋ฐฑ 5๊ณณ ์ •๋ ฌ ์ง„ํ–‰์ค‘ [๋ฐ์ดํ„ฐ: EV04:259,296-298] A-04 Hard Cutoff ์ƒ๋ฌผํ•™์  ๊ทผ๊ฑฐ ์ œ๊ณต, ์ž„์˜ ํด๋ฐฑ(-5.0) ๋Œ€์ฒด [๋ฐ์ดํ„ฐ: EV04:304-311]
A-06 ๋””ํ“จ์ „ ๋ชจ๋ธ ๋„ํ‚น ๊ฐ€์†ํ™” PoC โœ…(NOT_REC) DiffPepDock์œผ๋กœ ํ›„๋ณด๋‹น ์ˆ˜์‹ญ์ดˆ 1์ฐจ ํ•„ํ„ฐ(FlexPepDock ๋Œ€๋น„ โ‰ฅ10ร— speedup ๋ชฉํ‘œ) [๋ฐ์ดํ„ฐ: A-06_โ€ฆPoC.md:20-22,130] SS bond(Cys3-Cys14) ์ฒ˜๋ฆฌ ๋ถˆ๊ฐ€ โ€” DiffDock์€ ์†Œ๋ถ„์ž ๊ธฐ๋ณธ์„ค๊ณ„, 14aa ํ™˜ํ˜• ํŽฉํƒ€์ด๋“œ ๊ตฌ์† ๋ถˆ๋งŒ์กฑ [๋ฐ์ดํ„ฐ: EV05:15,30-31] ๊ธฐ๊ฐยทFlexPepDock ์œ ์ง€ โ€” ์ •์–ธ์  NOT_RECOMMENDED ํŒ์ • [๋ฐ์ดํ„ฐ: EV05:12-17] (๊ตฌํ˜„ ๋ถˆํ•„์š”; PoC audit ์ข…๊ฒฐ) [๋ฐ์ดํ„ฐ: EV05:147] NOT_RECOMMENDED HIGH โ€” ์ •์–ธ ํŒ์ •, audit ์™„๋ฃŒ [๋ฐ์ดํ„ฐ: EV05:147] A-07 GPU(VRAM 120GB) ์š”๊ฑด ์ž์—ฐ ํ•ด์†Œ [๋ฐ์ดํ„ฐ: EV05:35]
A-07 DGX/๊ณ ์„ฑ๋Šฅ GPU ๊ฒฌ์  ๐ŸŸก DGX H100/B200 vs ์ž์ฒด๋นŒ๋“œ ๋น„์šฉยท์‚ฌ์–‘ ๊ฒฌ์  ์ˆ˜์ง‘ [๋ฐ์ดํ„ฐ: A-07_โ€ฆquote.md:76-89] A-06 NOT_REC๋กœ ๋””ํ“จ์ „์šฉ VRAM 120GB ์š”๊ฑด ์†Œ๋ฉธ โ†’ ๊ตฌ๋งค ํ•„์š”์„ฑ ์žฌ๊ฒ€ํ†  [๋ฐ์ดํ„ฐ: EV05:51-53] ์ ๊ฒ€ ๋งคํŠธ๋ฆญ์Šค+์˜์‚ฌ๊ฒฐ์ • ์–‘์‹ ์ž‘์„ฑ, ์‹ค ๋ฒค๋” ๊ฒฌ์ ์€ ์‚ฌ์šฉ์ž(์„œํ˜ธ์„ฑ/์•ˆ๊ธฐ๋ฒ”) ์ฑ…์ž„ ๋ถ„๋ฆฌ. ๊ธฐ์กด H100ร—8(640GB)+H100 NVLร—4(384GB) ํ™œ์šฉ ์šฐ์„  [๋ฐ์ดํ„ฐ: EV05:44-49,61] ์ ๊ฒ€ ๋งคํŠธ๋ฆญ์Šคยท์˜์‚ฌ๊ฒฐ์ • ์–‘์‹ (์™ธ๋ถ€ ๊ฒฌ์  ๋Œ€๊ธฐ) [๋ฐ์ดํ„ฐ: EV05:44-45] ๋งคํŠธ๋ฆญ์Šค ์ž‘์„ฑ ์™„๋ฃŒ, ๊ฒฌ์  TBD MED [๋ฐ์ดํ„ฐ: EV05:148] ๊ธฐ์กด ์ธํ”„๋ผ ํ™œ์šฉ ์žฌํ‰๊ฐ€๋กœ ๋ถˆํ•„์š” ๊ตฌ๋งค ํšŒํ”ผ [๋ฐ์ดํ„ฐ: EV05:53]
A-09 ์ตœ์ข… ํ›„๋ณด 3-4๊ฐœ ๋„์ถœยทํ•ฉ์„ฑ์˜๋ขฐ โœ… Top-K ํ›„๋ณด ํ™•์ • ํ›„ ยนโทโทLu ํ‘œ์ง€ยทํ•ฉ์„ฑ ์˜๋ขฐ ์ค€๋น„ [๋ฐ์ดํ„ฐ: A-09_โ€ฆsynthesis.md:37-44] ํ›„๋ณด 4๊ฐœ sequence identity 86~93%(๊ธฐ์ค€โ‰ค80% ๋ฏธ๋‹ฌ) โ€” SS bond+FWKT ๋ณด์กด ์ œ์•ฝ์ƒ ๋ถˆ๊ฐ€ํ”ผ [๋ฐ์ดํ„ฐ: EV05:84-88] PRST-001~004 + ํ•ฉ์„ฑ์˜๋ขฐ์„œ ์ž๋™์ƒ์„ฑ; ๋‹ค์–‘์„ฑ ๋ฏธ๋‹ฌ์€ WARN ๊ธฐ๋ก(๊ฐ•์ œ ์‹œ ํ›„๋ณด ๋ถ€์กฑ) [๋ฐ์ดํ„ฐ: EV05:71-88] runs_local/final_candidates/synthesis_orders/PRST-001~004.md (PR #63) [๋ฐ์ดํ„ฐ: EV05:71-72] PRST-001(AGCKNIIWKTITSC) ฮ”G โˆ’105.5 REUยทฮ”ฮ”G โˆ’10.5 HIGH; ์„ ํƒ์„ฑ 250ร— MED; ๋ฐ˜๊ฐ๊ธฐ 4.5hยทADMET 0.10 LOW [๋ฐ์ดํ„ฐ: EV05:78-95] Gate-2(ํ‘œ์ง€/์ œ์กฐ) ์ง„์ž… ์ค€๋น„, ยนโทโทLu ํ‘œ์ง€โ†’HPLC RCP 72h(โ‰ฅ90%) ํ›„์† [๋ฐ์ดํ„ฐ: EV05:98-100]
A-10 SSTR3 ๋„ํ‚น ์—๋Ÿฌ ํ•ด๊ฒฐ โœ… selectivity_runner.py SSTR3 ๋„ํ‚น ์—๋Ÿฌ(8XIR ์ „์ฒ˜๋ฆฌ ๋ฏธ์™„๋ฃŒ) ์ˆ˜์ • [๋ฐ์ดํ„ฐ: A-10_โ€ฆfix.md:14-20] ๋ˆ„๋ฝ์ž”๊ธฐยท์ถฉ๋Œ์›์žยท๋น„์ •์ƒ B-factor; ํ›„์† SSTR4 ์‹œ๊ทธ๋‹ˆ์ฒ˜(VILRYAKMKTA) SSTR1 ์˜ค๋งค์นญ [๋ฐ์ดํ„ฐ: EV05:116-128] ๊ตฌ์กฐ ์ „์ฒ˜๋ฆฌ ์™„๋ฃŒ + offtarget_dock.py::_SSTR_SIGNATURES์—์„œ ๊ณต์œ ๋ชจํ‹ฐํ”„ ์ œ๊ฑฐ, ์„œ๋ธŒํƒ€์ž… ๊ณ ์œ  ์‹œ๊ทธ๋‹ˆ์ฒ˜๋งŒ ์œ ์ง€ [๋ฐ์ดํ„ฐ: EV05:119,128-129] ์ˆ˜์šฉ์ฒด ์„œ๋ธŒํƒ€์ž… ์˜ค๋งค์นญ ๋ฐฉ์ง€ ์‹œ๊ทธ๋‹ˆ์ฒ˜ ์ •์ œ. offtarget_dock.py::_SSTR_SIGNATURES๋Š” ์ˆ˜์šฉ์ฒด ์ฒด์ธ ์„œ์—ด์„ ๋ฐ›์•„ SSTR1~5๋ฅผ ์‹๋ณ„ํ•˜๋Š” N-๋ง๋‹จยทTM3 ํŠน์ง• ์„œ์—ด ํ…Œ์ด๋ธ”์ธ๋ฐ โ†’ SSTR1/SSTR4 ๊ณต์œ  ๋ชจํ‹ฐํ”„("VILRYAKMKTA")๊ฐ€ ์„œ๋ธŒํƒ€์ž… ์˜ค๋งค์นญ์„ ์œ ๋ฐœํ•˜๋ฏ€๋กœ ์ด๋ฅผ ์ œ๊ฑฐํ•˜๊ณ  ๊ฐ ์„œ๋ธŒํƒ€์ž… ๊ณ ์œ  ์‹œ๊ทธ๋‹ˆ์ฒ˜๋งŒ ๋‚จ๊ฒจ _match_sstr_signature()๊ฐ€ ์ •ํ™•ํ•œ ์ˆ˜์šฉ์ฒด๋ฅผ ๋ฐ˜ํ™˜ํ•˜๋„๋ก ์ˆ˜์ •ํ–ˆ๋‹ค(offtarget_dock.py:71-79,225-233) (PR #60) [๋ฐ์ดํ„ฐ: EV05:113,129] ํšŒ๊ท€ํ…Œ์ŠคํŠธ 24 PASS + 24 PASS/4 SKIP HIGH [๋ฐ์ดํ„ฐ: EV05:130] 4-subtype ์„ ํƒ์„ฑ ํ”„๋กœํŒŒ์ผ ์™„์ „ํ™”, A-01 ์ „์ œ ์ถฉ์กฑ [๋ฐ์ดํ„ฐ: EV05:132-134]

A-08 ์ƒํƒœ (ํ–‰ ๋ฏธ์ˆ˜๋ก ์‚ฌ์œ ): A-08("๋ผ์ด๋ธŒ๋Ÿฌ๋ฆฌ ์„œ๋ฒ„ ๋งˆ์ด๊ทธ๋ ˆ์ด์…˜ ์™„๋ฃŒ ๋ฐ ๊ฒ€์ฆ")์€ ์™ธ๋ถ€๋ง H100ร—8 ์„œ๋ฒ„ ๋ฐฐํฌ ์™„๋ฃŒ๋กœ ์™„๋ฃŒยท์‚ญ์ œ ์ฒ˜๋ฆฌ๋œ ํ•ญ๋ชฉ์ด๋ผ ์ถ”์  ํŒŒ์ผ ๋ฏธ์ƒ์„ฑ์ด ์ •์ƒ ์ƒํƒœ๋‹ค โ€” ๋ฏธ์ˆ˜ํ–‰/๋ฏธ๊ฒ€์ฆ ์•„๋‹˜ [๋ฐ์ดํ„ฐ: docs/meet_log/2026-04-06_action_items/00_MASTER_INDEX.md:19,27]. A-01~A-10 ์ค‘ A-08๋งŒ ์™„๋ฃŒ-์‚ญ์ œ, ๋‚˜๋จธ์ง€ 9๊ฑด์€ ํ‘œ์— ์ „๊ฑด ์ˆ˜๋ก.


3. ๋Œ€์•ˆ ์„ ์ • ํ•ต์‹ฌ ํŠธ๋ฆฌํ”Œ (์š”์•ฝ)

ํšŒ์˜๋ก ์ œ์•ˆ์„ ๊ทธ๋Œ€๋กœ ๋”ฐ๋ฅด์ง€ ์•Š๊ณ  ๋ฐฉํ–ฅ์„ ํŠผ 3๊ฑด์ด ์˜์‚ฌ๊ฒฐ์ •์˜ ํ•ต์‹ฌ์ด๋‹ค. ์•„๋ž˜๋Š” ํ•œ ์ค„ ์š”์•ฝ์ด๋ฉฐ, ๊ฐ ๋Œ€์•ˆ์˜ ์ฃผ์žฅ โ†’ ๊ทผ๊ฑฐ โ†’ ํ•จ์˜ ์ƒ์„ธ ๋…ผ๊ฑฐ๋Š” 04_action_detail ํŽ˜์ด์ง€๋ฅผ ์ฐธ์กฐํ•œ๋‹ค.

์•ก์…˜ ๊ธฐ๊ฐ์•ˆ โ†’ ์ฑ„ํƒ์•ˆ ํ•ต์‹ฌ ๊ทผ๊ฑฐ (์š”์•ฝ)
A-06 ๋””ํ“จ์ „ ๋„ํ‚น ๊ธฐ๊ฐ DiffPepDock โ†’ FlexPepDock ์œ ์ง€ Cys3-Cys14 disulfide ๊ตฌ์† ๋ฏธ์ถฉ์กฑ, A-07 GPU ๊ตฌ๋งค ์š”๊ฑด ๋™์‹œ ํ•ด์†Œ [๋ฐ์ดํ„ฐ: EV05:30-31,35,51-53]
A-05 ฮ”G ๊ธฐ์ค€์„  SSOTํ™” ์ž„์˜ ํด๋ฐฑ -5.0 โ†’ ์‹ค์ธก meanร—0.9 SSOT FlexPepDock n=10 ์‹ค์ธก mean 553.857 REU, ฯƒ=4.024(<5) ์žฌํ˜„ ๊ฐ€๋Šฅ [๋ฐ์ดํ„ฐ: EV04:259,283-286]
A-02/A-03 ์ ˆ๋Œ€๊ฐ’ โ†’ ์ƒ๋Œ€ ๊ฒŒ์ดํŠธ ๋„๊ตฌ ์ ˆ๋Œ€๊ฐ’ ์‹ ๋ขฐ โ†’ native ๋Œ€๋น„ ์ƒ๋Œ€ ๊ฒŒ์ดํŠธ 7๊ฐœ ๋ฐ˜๊ฐ๊ธฐ ๋„๊ตฌยทpepADMET ์ „๋ถ€ L-AA ํ•™์Šต, L-aa ์šฉํ˜ˆ AUC 0.146(์—ญ๋ณ€๋ณ„)ยทD-aa 0.677 [๋ฐ์ดํ„ฐ: _analysis/BENCH_admet_v2_results.json]

๐Ÿ“Œ ์œ„ 3๊ฑด์˜ "์ฃผ์žฅ โ†’ ๊ทผ๊ฑฐ โ†’ ํ•จ์˜" ์ „๊ฐœ์™€ ์ฝ”๋“œ ํ๋ฆ„(๋ชฉ์ โ†’์ž…๋ ฅโ†’์—ฐ์‚ฐโ†’์‚ฐ์ถœ)์€ 04_action_detail ํŽ˜์ด์ง€์— ์ƒ์„ธ ์ˆ˜๋ก.


4. ํ™•์žฅ ํ–‰ (ํšŒ์˜๋ก ์ดํ›„ ์„ฑ๊ณผ)

baseline 10๊ฑด์€ "ํšŒ์˜๋ก ๋Œ€์‘", ์•„๋ž˜ 4๊ฑด์€ "ํšŒ์˜๋ก์„ ๋„˜์–ด์„  ์ž์ฒด ๋ฐœ์ „"์ด๋‹ค.

IDยท์ œ๋ชฉ ์š”์•ฝ ์ œ์•ˆ/๋ฐฐ๊ฒฝ ๋ฌธ์ œ์  ์ฑ„ํƒ ๋ฐฉํ–ฅ ๊ตฌํ˜„ยท์‚ฐ์ถœ (๊ฒฝ๋กœ) ์„ฑ๋Šฅ (์ธก์ •๊ฐ’+์‹ ๋ขฐ๋“ฑ๊ธ‰) ์„ฑ๊ณผยท๊ธฐ๋Œ€ํšจ๊ณผ
EX-1 retro-Q2 ๋ถ„๊ธฐ ํšŒ๊ณ  ํ•˜๋„ค์Šค ์–ด๋Œ‘ํ…Œ์ด์…˜ Stage 0~8 + VR-cycle ์ž๊ธฐ๊ฒ€์ฆ์„ ๋ถ„๊ธฐ ๋‹จ์œ„๋กœ ์ •๋ฆฌ [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:5-13] ์‹ค ํŠธ๋ž˜ํ”ฝ ๋ถ€์žฌ(dogfooding 1ํšŒ), tmux 1์ˆœ์œ„ ์œ„์ž„ 0ํšŒ ์šด์˜ [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:191-194] SemVer๋กœ ๋‹จ๊ณ„ cut + Q3 ์•ก์…˜ 8๊ฑด ๋“ฑ๋ก(CI ๋“ฑ๋กยทtmux ์‹ค์šด์˜ยทVR full closure ๋“ฑ) [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:161-168] _workspace/release/retro-2026-Q2.md (v0.1.0โ†’v0.15.0) [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:43] 15 minor + 1 patch cut HIGH; VR ยง๊ฒ€์ฆ 10/10 ์ฒ˜๋ฆฌ HIGH [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:43,189] ์ž๊ธฐ์ง„ํ™” ๋ฃจํ”„ ์ž…์ฆยทํ™˜๊ฐ ๊ฐ€๋“œ ์šด์˜ํ™”. Q3-1(CI ๋“ฑ๋ก)์ด ์šด์˜ ์ง„์ž… ์ „์ œ [๋ฐ์ดํ„ฐ: retro-2026-Q2.md:170]
EX-2 06์›” ์„ ํƒ์„ฑ ๋ŒํŒŒ (๋ฌดํ•œ ์—”์ง„) Silo B off-target ๋„ํ‚น ์ „์ˆ˜ ์ ์šฉ์€ ๋น„์šฉ ๊ณผ๋‹ค(ํ›„๋ณดร—5์ˆ˜์šฉ์ฒดร—~6๋ถ„) [๋ฐ์ดํ„ฐ: EV09:48-49] ๋งค iteration ์ „์ฒด ํ›„๋ณด off-target ๋„ํ‚น ๋ถˆ๊ฐ€๋Šฅ [๋ฐ์ดํ„ฐ: EV09:48] ddG ํ”„๋ก์‹œ ๊ฒŒ์ดํŠธ + ฮ”margin(home-advantage ๋ณด์ •), in-loop top-K๋งŒ ๋„ํ‚นยท๊ธ€๋กœ๋ฒŒ ๋ฆฌ๋”๋ณด๋“œ๋กœ epoch๊ฐ„ ๋ˆ„์  [๋ฐ์ดํ„ฐ: EV09:50-77] ๋ฌดํ•œ ๋ฐœ๊ตด ์—”์ง„(epoch ๋ฃจํ”„ + ์„ ํƒ์„ฑ ๋ˆ„์  ๊ธฐ์–ต). continuous.py๋Š” STOP ํŒŒ์ผ ์ƒ์„ฑ ์ „๊นŒ์ง€ ๋‹จ๋ฐœ run์„ epoch ๋‹จ์œ„๋กœ ๋ฌดํ•œ ๋ฐ˜๋ณตํ•˜๋ฉฐ โ†’ ๋งค epoch control JSON์„ ๋‹ค์‹œ ์ฝ์–ด knobs๋ฅผ ๋ฐ˜์˜ํ•˜๊ณ , best ฮ”margin์ด patience ๋™์•ˆ ์ •์ฒดํ•˜๋ฉด ๋ณ€์ด ๋‹ค์–‘์„ฑ์„ ์˜ฌ๋ ค local optimum์„ ํƒˆ์ถœํ•œ๋‹ค(continuous.py:1-14). selectivity_loop.py๋Š” off-target ๋„ํ‚น์ด ๋น„์‹ธ๋ฏ€๋กœ(ํ›„๋ณดร—5์ˆ˜์šฉ์ฒด) โ†’ ๋ฃจํ”„ ๋‚ด ์‹ค์ธก ddG๋ฅผ ์œ ๋ง๋„ ํ”„๋ก์‹œ๋กœ ์‚ผ์•„ "๋ฆฌ๋”๋ณด๋“œ ์ตœ์•ฝ์ฒด๋ณด๋‹ค ๊ฐ•ํ•œ ํ›„๋ณด"๋งŒ ๋„ํ‚นํ•˜๊ณ  ฮ”margin=marginโˆ’native_margin(home-advantage ๋ณด์ •)์„ ์‚ฐ์ถœํ•œ๋‹ค(selectivity_loop.py:1-7). global_leaderboard.py๋Š” epoch๊ฐ„ ์ธก์ •๊ฐ’์„ ๋””์Šคํฌ์— ๋ˆ„์ ํ•ด โ‘  ๋„ํ‚น ์„œ์—ด ์žฌ๋„ํ‚น ํšŒํ”ผ โ‘ก warm-start โ‘ข best ฮ”margin ๋‹จ์กฐ ์ถ”์ ์„ ์ œ๊ณตํ•œ๋‹ค(global_leaderboard.py:1-10); ์‚ฐ์ถœ global_selectivity_leaderboard.json [๋ฐ์ดํ„ฐ: EV09:13,46,63] best ฮ”margin +10.5351(native+10.54)ยทddG โˆ’45.1112(AGCKNFFWKTDTSC) HIGH; ์—„๊ฒฉ๊ธฐ์ค€ 48๊ฑด ๋™์‹œ์ถฉ์กฑ HIGH; ๋ˆ„์  ์Šคํฌ๋ฆฌ๋‹ 628 ์„œ์—ด [๋ฐ์ดํ„ฐ: leaderboard.json:3,9-13; ์‹ค์ธก ํ•„ํ„ฐ] ์„ ํƒ์„ฑ ํ•ต์‹ฌ=pos11 ๋ณ€์ด(F11D). ํšŒ์˜๋ก KPI(์„ ํƒ์„ฑ)๋ฅผ ์‹ค์ธก ddGยทmargin์œผ๋กœ ์ •๋Ÿ‰ํ™” [๋ฐ์ดํ„ฐ: leaderboard.json:9-12]
EX-3 ๋ฒค์น˜๋งˆํฌ ๊ฒ€์ฆ (๋ฐ˜๊ฐ๊ธฐยท๋ฌผ์„ฑ) surrogate ์˜ˆ์ธก์˜ ์ ˆ๋Œ€์‹ ๋ขฐ ๊ฐ€์ • ์œ„ํ—˜ (๊ตฌ v1, 17์ข…) raw ๋ฐ˜๊ฐ๊ธฐ Spearman ฯ=โˆ’0.30 โ€” ์†Œํ‘œ๋ณธ ๋…ธ์ด์ฆˆ๋กœ ํ™•์ธ๋จ(ํ‘œ๋ณธ 17โ†’39 ํ™•์žฅ ์‹œ raw๊ฐ€ ์–‘์ˆ˜๋กœ ์ „ํ™˜) [๋ฐ์ดํ„ฐ: 14_benchmark_validation.md:12,42-45] ๋ณ€ํ˜• ๋ฉ”ํƒ€๋ฐ์ดํ„ฐ ์ฃผ์ž… ์‹œ ์ƒ๊ด€ ํšŒ๋ณต(v1 meta ฯ=+0.76, ๊ถŒ์œ„๊ฐ’์€ v2 meta ฯ=+0.662, n=32 โ€” ํ‘œ๋ณธยท์„œ๋ธŒ์…‹ ์ƒ์ด๋กœ ์ง์ ‘๋น„๊ต ๋ถˆ๊ฐ€) [๋ฐ์ดํ„ฐ: 14_benchmark_validation.md:46; BENCH_halflife_v2_results.json all_meta] ๋ฌธํ—Œ ground-truth ๋Œ€์กฐ ๋ฒค์น˜๋งˆํฌ ๋Ÿฌ๋„ˆ. bench_run.py๋Š” researcher๊ฐ€ ์ถœ์ฒ˜ ์ธ์šฉ์œผ๋กœ ์ˆ˜์ง‘ํ•œ BENCH_literature.md์˜ JSON ๋ฌธํ—Œ๊ฐ’์„ ํŒŒ์‹ฑํ•˜๊ณ  โ†’ ๋™์ผ ์„œ์—ด์„ ์‹ค์ œ ์ฝ”๋“œ๋กœ ์žฌ์˜ˆ์ธกํ•œ ๋’ค โ†’ ๊ณตํ†ต ์Œ๋งŒ์œผ๋กœ Spearman ฯยทKendall์„ ๊ณ„์‚ฐํ•ด(์ž์ฒด rank ๊ตฌํ˜„, tie ํ‰๊ท ์ˆœ์œ„ ์ฒ˜๋ฆฌ, n<3์ด๋ฉด None) ๋ฌธํ—Œ ๋Œ€๋น„ ์ƒ๋Œ€์ˆœ์œ„ ์ผ์น˜๋„๋ฅผ ๊ฒ€์ฆํ•œ๋‹ค(bench_run.py:2-6,17-38); ์‚ฐ์ถœ BENCH_results.md (report_site _analysis/14) ๋ฌผ์„ฑ descriptor(GRAVYยทInstabilityยทAliphatic) r=1.0 ์™„์ „์ผ์น˜ HIGH; ๋ฐ˜๊ฐ๊ธฐ ๋ฉ”ํƒ€๋ฐ์ดํ„ฐ ํšŒ๋ณต v2 ฯ=+0.662(n=32) MED [๋ฐ์ดํ„ฐ: 14_benchmark_validation.md:46; BENCH_halflife_v2_results.json] ํ•œ๊ณ„=๋ฉ”ํƒ€๋ฐ์ดํ„ฐ ๋ถ€์žฌ+๊ณ ์ •๋ฐฐ์ˆ˜(๊ณต์‹ ๋ถ€์žฌ ์•„๋‹˜). ์ƒ๋Œ€์ˆœ์œ„ surrogate๋กœ ์‚ฌ์šฉ ์ •๋‹นํ™” [๋ฐ์ดํ„ฐ: 14_benchmark_validation.md]
EX-4 ADMET ํ™•์žฅ (์šฉํ˜ˆ ๋…์„ฑ) โ€” ์™„๋ฃŒ pepADMET HC50์„ ๋ฒ”์šฉ ๋…์„ฑ์˜ˆ์ธก๊ธฐ๋กœ ์‚ฌ์šฉ ์‹œ๋„ 24์ข… ๋…๋ฆฝ์…‹(D-aa n=4) ROC-AUC 0.19(์—ญ๋ณ€๋ณ„), LL-37(โˆ’1004)ยทCecropin A(โˆ’823)๋ฅผ ๋น„์šฉํ˜ˆ์ธ๋ฐ ๋…์„ฑ์œผ๋กœ ์˜คํŒ ์ ˆ๋Œ€๋‹จ์œ„ ๊ธˆ์ง€ โ†’ native ๋Œ€๋น„ ์ƒ๋Œ€ hc50 ๊ฒŒ์ดํŠธ๋งŒ ์‚ฌ์šฉ; D-AA 52์ข…(D=19) ํ™•์žฅ ์™„๋ฃŒ (06-18) [๋ฐ์ดํ„ฐ: BENCH_admet_v2.md] BENCH_admet_v2.mdยทBENCH_admet_v2_results.json (report_site _analysis/15) ๋ฌผ์„ฑ rโ‰ˆ1.0 HIGH; L-aa AUC 0.146(n=32) LOW ์—ญ๋ณ€๋ณ„ ๊ฒฌ๊ณ ; D-aa AUC 0.677(n=18) MED ์–‘์˜๋ณ€๋ณ„ [๋ฐ์ดํ„ฐ: BENCH_admet_v2_results.json] D-aa ํ‘œ๋ณธ ํ™•๋ณด๋กœ L/D ๋ถ„๋ฆฌ ์–‘์ƒ ํ™•์ธ: L-aa ์—ญ๋ณ€๋ณ„์€ ๊ฒฌ๊ณ ํ•œ ๊ตฌ์กฐ์  ํ•œ๊ณ„, D-aa๋Š” ๋ณ€๋ณ„ ๊ฐ€๋Šฅ์„ฑ ์žˆ์Œ [๋ฐ์ดํ„ฐ: _ADMET_EXPAND_RESULT.md]

EX-2 ๋ผ์ด๋ธŒ ์ฃผ์˜: ๋ฌดํ•œ ์—”์ง„ ๊ฐ€๋™ ์ค‘์ด๋ผ ์—„๊ฒฉ๊ธฐ์ค€ ์ถฉ์กฑ ๊ฑด์ˆ˜๋Š” ์Šค๋ƒ…์ƒท๋งˆ๋‹ค ๋ณ€๋™(๋ฉ”๋ชจ๋ฆฌ ๊ธฐ๋ก ์‹œ์  47๊ฑด โ†’ ๋ณธ ๋นŒ๋“œ ์‹œ์  48๊ฑด ์‹ค์ธก). ์ ˆ๋Œ€ ๋‹จ์ • ๋Œ€์‹  "์Šค๋ƒ…์ƒท ์‹ค์ธก"์œผ๋กœ ํ•ด์„ [๋ฐ์ดํ„ฐ: leaderboard.json ์‹ค์ธก ์žฌํ™•์ธ 2026-06-18].


5. ์•ก์…˜ ์˜์กด์„ฑ & ์ž”์กด ๋ธ”๋กœ์ปค

flowchart TD A10["A-10 SSTR3 fix
PR #60 โœ…"] --> A01["A-01 ์œ„์น˜์ง€์ • ๋„ํ‚น
PR #61 โœ…"] A01 --> A05["A-05 ฮ”G ๊ธฐ์ค€์„ 
main 8e7e1cc โœ…"] A05 --> A04["A-04 ๋ณตํ•ฉ ์Šค์ฝ”์–ด๋ง
PR #62 โœ…"] A02["A-02 ๋ฐ˜๊ฐ๊ธฐ
๐Ÿ”ด D-AA 0๊ฐœ"] --> A04 A03["A-03 pepADMET
๐Ÿ”ด HTTP 403"] --> A04 A04 --> A09["A-09 ์ตœ์ข…ํ›„๋ณด PRST-001~004
PR #63 โœ…"] A06["A-06 ๋””ํ“จ์ „ PoC
NOT_REC"] -. VRAM ์š”๊ฑด ํ•ด์†Œ .-> A07["A-07 GPU ๊ฒฌ์ 
๐ŸŸก ๊ฒฌ์  ๋Œ€๊ธฐ"] A09 --> EX2["EX-2 ๋ฌดํ•œ์—”์ง„
ฮ”margin +10.54 (Silo B)"] classDef siloB fill:#eafaf0,stroke:#1a8a4a,stroke-width:2px; classDef blocker fill:#fdeaea,stroke:#b03030,stroke-width:2px; class EX2 siloB; class A02,A03 blocker;

[๋ฐ์ดํ„ฐ: EV04_action_master.md:337-356; EV05_action_rest.md:35]

  • ๐Ÿ”ด ์ž”์กด HIGH-BLOCKER 2๊ฑด: A-02 D-์•„๋ฏธ๋…ธ์‚ฐ ๋„๊ตฌ 0๊ฐœ, A-03 pepADMET HTTP 403/๋กœ์ปฌ ๋ฏธ์„ค์น˜ โ†’ A-04 ADMETยท๋ฐ˜๊ฐ๊ธฐ ์ž…๋ ฅ ์‹ ๋ขฐ๋„ LOW๋กœ ์ „ํŒŒ [๋ฐ์ดํ„ฐ: EV04:367-385].
  • โš ๏ธ ๊ตฌ์กฐ์  ์ œ์•ฝ: A-05 ํด๋ฐฑ 5๊ณณ ๋ฏธ์ •๋ ฌ(๋Ÿฐํƒ€์ž„ ์šฐํšŒ ์œ„ํ—˜), A-09 ๋‹ค์–‘์„ฑ 86~93%(SS bond+FWKT ๋ณด์กด์ƒ ๋ถˆ๊ฐ€ํ”ผ) [๋ฐ์ดํ„ฐ: EV04:394-398; EV05:84-88].

6. ์šฉ์–ด (RIํŒ€ ๋น„-AI ๋ฉค๋ฒ„ ๋ฐฐ๋ ค)

  • ฮ”margin (delta_margin): ํ›„๋ณด์˜ off-target ํšŒํ”ผ ์—ฌ์œ (margin)์—์„œ native SST-14 ์—ฌ์œ ๋ฅผ ๋บ€ home-advantage ๋ณด์ •๊ฐ’. ์–‘์ˆ˜=native๋ณด๋‹ค ์„ ํƒ์  [๋ฐ์ดํ„ฐ: EV09:50-52].
  • ฮ”G / ddG: FlexPepDock ๊ฒฐํ•ฉ ์—๋„ˆ์ง€(REU, ์Œ์ˆ˜์ผ์ˆ˜๋ก ๊ฐ•ํ•œ ๊ฒฐํ•ฉ). ์‹ค์ธก HIGH [๋ฐ์ดํ„ฐ: EV09:311].
  • SSOT: Single Source of Truth โ€” ์ž„๊ณ„๊ฐ’์„ ํ•œ ํŒŒ์ผ(gate_thresholds.yaml)์—์„œ๋งŒ ์ •์˜ [๋ฐ์ดํ„ฐ: EV04:283].
  • HC50: ์ ํ˜ˆ๊ตฌ 50% ์šฉํ˜ˆ ๋†๋„(๋…์„ฑ ์ง€ํ‘œ). ๋ณธ ์‹œ์Šคํ…œ์€ ์ ˆ๋Œ€๊ฐ’ ๋ฏธ์‹ ๋ขฐ, ์ƒ๋Œ€ ๊ฒŒ์ดํŠธ๋งŒ ์‚ฌ์šฉ [๋ฐ์ดํ„ฐ: EV12:142].
  • Tier S/A/B/FAIL: A-04 ๋ณตํ•ฉ ์Šค์ฝ”์–ด๋ง์˜ ํ›„๋ณด ๋“ฑ๊ธ‰(S=WSS์ƒ์œ„20%โˆฉPareto front) [๋ฐ์ดํ„ฐ: EV04:218-222].