日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors

AI增强型自适应虚拟筛选平台可探索690亿个分子,并发现结构验证的FSP1抑制剂

Cecchini, Domiziana; Nigam, AkshatKumar; Tang, Ming; Reis, Joana; Koop, Matt; Gottinger, Andrea; Nicoll, Callum Robert; Wang, Yao; Jayaraj, Abhilash; Çınaroğlu, Süleyman Selim; Törner, Ricarda; Malets, Yehor; Gehev, Minko; Das, Krishna M Padmanabha; Churion, Kelly; Kim, Jongwan; Thomas, Nidhin; Li, Yong; Seo, Hyuk-Soo; Dhe-Paganon, Sirano; Secker, Christopher; Haddadnia, Mohammad; Hasson, Alexander; Li, Minkai; Kumar, Abhishek; Levin-Konigsberg, Roni; Choi, Eun-Bee; Shapiro, Geoffrey I; Cox, Huel; Sebastian, Luke; Braithwaite, Chelsea; Bashyal, Puspalata; Radchenko, Dmytro S; Kumar, Aditya; Yang, Lei; Aquilanti, Pierre-Yves; Gabb, Henry; Alhossary, Amr; Wagner, Gerhard; Aspuru-Guzik, Alán; Moroz, Yurii S; Kalodimos, Charalampos G; Fackeldey, Konstantin; Schuetz, John D; Mattevi, Andrea; Arthanari, Haribabu; Gorgulla, Christoph

Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors

量子计算增强算法揭示潜在的KRAS抑制剂

Ghazi Vakili, Mohammad; Gorgulla, Christoph; Snider, Jamie; Nigam, AkshatKumar; Bezrukov, Dmitry; Varoli, Daniel; Aliper, Alex; Polykovsky, Daniil; Padmanabha Das, Krishna M; Cox Iii, Huel; Lyakisheva, Anna; Hosseini Mansob, Ardalan; Yao, Zhong; Bitar, Lela; Tahoulas, Danielle; Čerina, Dora; Radchenko, Eugene; Ding, Xiao; Liu, Jinxin; Meng, Fanye; Ren, Feng; Cao, Yudong; Stagljar, Igor; Aspuru-Guzik, Alán; Zhavoronkov, Alex

Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network

通过深度神经网络增强的遗传算法进行有机发光体的人工设计

Nigam, AkshatKumar; Pollice, Robert; Friederich, Pascal; Aspuru-Guzik, Alán

Allosteric inhibition of tRNA synthetase Gln4 by N-pyrimidinyl-β-thiophenylacrylamides exerts highly selective antifungal activity.

N-嘧啶基-β-硫代苯基丙烯酰胺对 tRNA 合成酶 Gln4 的变构抑制作用具有高度选择性的抗真菌活性

Puumala Emily, Sychantha David, Lach Elizabeth, Reeves Shawn, Nabeela Sunna, Fogal Meea, Nigam AkshatKumar, Johnson Jarrod W, Aspuru-Guzik Alán, Shapiro Rebecca S, Uppuluri Priya, Kalyaanamoorthy Subha, Magolan Jakob, Whitesell Luke, Robbins Nicole, Wright Gerard D, Cowen Leah E

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

低数据条件下的药物发现:利用计算流程发现新型SARS-CoV-2 Nsp14-甲基转移酶抑制剂

Nigam, AkshatKumar; Hurley, Matthew F D; Li, Fengling; Konkoľová, Eva; Klíma, Martin; Trylčová, Jana; Pollice, Robert; Çinaroğlu, Süleyman Selim; Levin-Konigsberg, Roni; Handjaya, Jasemine; Schapira, Matthieu; Chau, Irene; Perveen, Sumera; Ng, Ho-Leung; Ümit Kaniskan, H; Han, Yulin; Singh, Sukrit; Gorgulla, Christoph; Kundaje, Anshul; Jin, Jian; Voelz, Vincent A; Weber, Jan; Nencka, Radim; Boura, Evzen; Vedadi, Masoud; Aspuru-Guzik, Alán

Recent advances in the self-referencing embedded strings (SELFIES) library

自引用嵌入式字符串(SELFIES)库的最新进展

Lo, Alston; Pollice, Robert; Nigam, AkshatKumar; White, Andrew D; Krenn, Mario; Aspuru-Guzik, Alán

On scientific understanding with artificial intelligence

人工智能在科学理解方面的应用

Krenn, Mario; Pollice, Robert; Guo, Si Yue; Aldeghi, Matteo; Cervera-Lierta, Alba; Friederich, Pascal; Dos Passos Gomes, Gabriel; Häse, Florian; Jinich, Adrian; Nigam, AkshatKumar; Yao, Zhenpeng; Aspuru-Guzik, Alán

SELFIES and the future of molecular string representations

自拍与分子字符串表示的未来

Krenn, Mario; Ai, Qianxiang; Barthel, Senja; Carson, Nessa; Frei, Angelo; Frey, Nathan C; Friederich, Pascal; Gaudin, Théophile; Gayle, Alberto Alexander; Jablonka, Kevin Maik; Lameiro, Rafael F; Lemm, Dominik; Lo, Alston; Moosavi, Seyed Mohamad; Nápoles-Duarte, José Manuel; Nigam, AkshatKumar; Pollice, Robert; Rajan, Kohulan; Schatzschneider, Ulrich; Schwaller, Philippe; Skreta, Marta; Smit, Berend; Strieth-Kalthoff, Felix; Sun, Chong; Tom, Gary; Falk von Rudorff, Guido; Wang, Andrew; White, Andrew D; Young, Adamo; Yu, Rose; Aspuru-Guzik, Alán

Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design

基于深度神经网络引导的并行缓变遗传算法用于逆向分子设计

Nigam, AkshatKumar; Pollice, Robert; Aspuru-Guzik, Alán

Data-Driven Strategies for Accelerated Materials Design

数据驱动的加速材料设计策略

Pollice, Robert; Dos Passos Gomes, Gabriel; Aldeghi, Matteo; Hickman, Riley J; Krenn, Mario; Lavigne, Cyrille; Lindner-D'Addario, Michael; Nigam, AkshatKumar; Ser, Cher Tian; Yao, Zhenpeng; Aspuru-Guzik, Alán