【轉發】2022年9月29日理論與計算分子科學論壇報名通知-Prof. Lee-Wei Yang
截止日期:2022-09-29

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台灣理論計算分子科學學會自2021年起建置一個平台能讓會員們多了解年輕學者的研究方向,促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行,時間訂於每月最後一週的週四晚上6點開始。

9月份邀請國立清華大學生物資訊與結構生物研究所楊立威所長線上分享,歡迎參加。

 

T2CoMSA Forum

Speaker: Prof. Lee-Wei Yang (Institute of Bioinformatics and Structural Biology, National Tsing Hua University)

https://dyn.life.nthu.edu.tw/main/

Title: Drugging the dancing target by leveraging beneficial systemic effects

Time: 6:00pm, Thursday, September 29, 2022 (GMT+8)

Online registration: https://forms.gle/pTivCJ6jTv7VDFfKA

Registration deadline: 12:00pm, September 29, 2022 (GMT+8)

Language: English

 

Abstract:

For decades, drug discovery has been associated with high failure rate, huge capital injections and consequential high medical costs that are not always covered by health insurance. Still, one out of every five drugs newly entering the market caused serious reactions. Medication has been the number 4 leading cause, commensurate with stroke, of death in the hospital. Accuracy in drug design is a must but still falls short to ensure successful clinical trials on both safety or efficacy. The talk hopes to invite discussions with presenting philosophy, technological strategy and experimental evidence on a new possibility to lower the developmental cost and enhance the safety and synthesizability of new drugs. I will start with drug discovery stories where a MD->docking->AI->MD pipeline helped accurately select "safe" compounds with high molecular affinity, followed by re-integrating fragments of these compounds with feedback obtained from simple cellular experiments. All three newly synthesized compounds showed nanomolar affinity with hundreds nanomolar EC50 in suppressing breast cancer cell lines including TNBC. Cellular and Animal experiments recently demonstrated dose dependent efficacy with low toxicity. The talk advocates against equating affinity to specificity, which most pharma philosophically suffer from and is arguably the reason for the high failure rate. With acknowledging inevitable off-target effects, affinity is re-defined as the overlapped area of off-target effects from 2 or 3 drugs targeting the same protein on different sites. Autophagic protein ATG4B was introduced as a cancer target to illustrate the concept; multiple site drugging strategy was computationally designed with biochem, cellular, animal and NMR validations. Shall time allow, a combined data-driven and first principle strategy will be introduced on the design of new antimicrobial peptides.

Reference

https://www.nvidia.com/....../session/gtcspring22-s41686/

https://www.thno.org/v08p0830.htm

https://www.nature.com/articles/s41467-021-27655-0

 

 

 

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台灣理論計算分子科學學會

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