未登录 Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds Alves, Vinicius M.; Yasgar, Adam; Wellnitz, James; Rai, Ganesha; Rath, Marielle; Braga, Rodolpho C.; Capuzzi, Stephen J.; Simeonov, Anton; Muratov, Eugene N.; Zakharov, Alexey V.; Tropsha, Alexander 分享 收藏
Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds 生物活性化合物自动从头设计的生成和强化学习方法 Korshunova, Maria; Huang, Niles; Capuzzi, Stephen; Radchenko, Dmytro S.; Savych, Olena; Moroz, Yuriy S.; Wells, Carrow, I; Willson, Timothy M.; Tropsha, Alexander; Isayev, Olexandr 分享 收藏
Defining clinical outcome pathways Korn, Daniel; Thieme, Andrew J.; Alves, Vinicius M.; Yeakey, Michael; Borba, Joyce V. V. B.; Capuzzi, Stephen J.; Fecho, Karamarie; Bizon, Chris; Edwards, Stephen W.; Chirkova, Rada; Colvis, Christine M.; Southall, Noel T.; Austin, Christopher P.; Muratov, Eugene N.; Tropsha, Alexander 分享 收藏
Knowledge-based approaches to drug discovery for rare diseases 基于知识的罕见病药物发现方法 Alves, Vinicius M.; Korn, Daniel; Pervitsky, Vera; Thieme, Andrew; Capuzzi, Stephen J.; Baker, Nancy; Chirkova, Rada; Ekins, Sean; Muratov, Eugene N.; Hickey, Anthony; Tropsha, Alexander 分享 收藏
CATMoS: Collaborative Acute Toxicity Modeling Suite (vol 129, 047013, 2021) CATMoS: 协作式急性毒性建模套件 (129卷，047013，2021) Mansouri, Kamel; Karmaus, Agnes L.; Fitzpatrick, Jeremy; Patlewicz, Grace; Pradeep, Prachi; Alberga, Domenico; Alepee, Nathalie; Allen, Timothy E. H.; Allen, Dave; Alves, Vinicius M.; Andrade, Carolina H.; Auernhammer, Tyler R.; Ballabio, Davide; Bell, Shannon; Benfenati, Emilio; Bhattacharya, Sudin; V. Bastos, Joyce; Boyd, Stephen; Brown, J. B.; Capuzzi, Stephen J.; Chushak, Yaroslav; Ciallella, Heather; Clark, Alex M.; Consonni, Viviana; Daga, Pankaj R.; Ekins, Sean; Farag, Sherif; Fedorov, Maxim; Fourches, Denis; Gadaleta, Domenico; Gao, Feng; Gearhart, Jeffery M.; Goh, Garett; Goodman, Jonathan M.; Grisoni, Francesca; Grulke, Christopher M.; Hartung, Thomas; Hirn, Matthew; Karpov, Pavel; Korotcov, Alexandru; Lavado, Giovanna J.; Lawless, Michael; Li, Xinhao; Luechtefeld, Thomas; Lunghini, Filippo; Mangiatordi, Giuseppe F.; Marcou, Gilles; Marsh, Dan; Martin, Todd; Mauri, Andrea; Muratov, Eugene N.; Myatt, Glenn J.; Nguyen, Dac-Trung; Nicolotti, Orazio; Note, Reine; Pande, Paritosh; Parks, Amanda K.; Peryea, Tyler; Polash, Ahsan H.; Rallo, Robert; Roncaglioni, Alessandra; Rowlands, Craig; Ruiz, Patricia; Russo, Daniel P.; Sayed, Ahmed; Sayre, Risa; Sheils, Timothy; Siegel, Charles; Silva, Arthur C.; Simeonov, Anton; Sosnin, Sergey; Southall, Noel; Strickland, Judy; Tang, Yun; Teppen, Brian; V. Tetko, Igor; Thomas, Dennis; Tkachenko, Valery; Todeschini, Roberto; Toma, Cosimo; Tripodi, Ignacio; Trisciuzzi, Daniela; Tropsha, Alexander; Varnek, Alexandre; Vukovic, Kristijan; Wang, Zhongyu; Wang, Liguo; Waters, Katrina M.; Wedlake, Andrew J.; Wijeyesakere, Sanjeeva J.; Wilson, Dan; Xiao, Zijun; Yang, Hongbin; Zahoranszky-Kohalmi, Gergely; V. Zakharov, Alexey; Zhang, Fagen F.; Zhang, Zhen; Zhao, Tongan; Zhu, Hao; Zorn, Kimberley M.; Casey, Warren; Kleinstreuer, Nicole C. 分享 收藏
CATMoS: Collaborative Acute Toxicity Modeling Suite (vol 129, 047013, 2021) Mansouri, Kamel; Karmaus, Agnes; Fitzpatrick, Jeremy; Patlewicz, Grace; Pradeep, Prachi; Alberga, Domenico; Alepee, Nathalie; Allen, Timothy E. H.; Allen, Dave; Alves, Vinicius M.; Andrade, Carolina H.; Auernhammer, Tyler R.; Ballabio, Davide; Bell, Shannon; Benfenati, Emilio; Bhattacharya, Sudin; V. Bastos, Joyce; Boyd, Stephen; Brown, J. B.; Capuzzi, Stephen J.; Chushak, Yaroslav; Ciallella, Heather; Clark, Alex M.; Consonni, Viviana; Daga, Pankaj R.; Ekins, Sean; Farag, Sherif; Fedorov, Maxim; Fourches, Denis; Gadaleta, Domenico; Gao, Feng; Gearhart, Jeffery M.; Goh, Garett; Goodman, Jonathan M.; Grisoni, Francesca; Grulke, Christopher M.; Hartung, Thomas; Hirn, Matthew; Karpov, Pavel; Korotcov, Alexandru; Lavado, Giovanna J.; Lawless, Michael; Li, Xinhao; Luechtefeld, Thomas; Lunghini, Filippo; Mangiatordi, Giuseppe F.; Marcou, Gilles; Marsh, Dan; Martin, Todd; Mauri, Andrea; Muratov, Eugene N.; Myatt, Glenn J.; Nguyen, Dac-Trung; Nicolotti, Orazio; Note, Reine; Pande, Paritosh; Parks, Amanda K.; Peryea, Tyler; Polash, Ahsan; Rallo, Robert; Roncaglioni, Alessandra; Rowlands, Craig; Ruiz, Patricia; Russo, Daniel; Sayed, Ahmed; Sayre, Risa; Sheils, Timothy; Siegel, Charles; Silva, Arthur C.; Simeonov, Anton; Sosnin, Sergey; Southall, Noel; Strickland, Judy; Tang, Yun; Teppen, Brian; V. Tetko, Igor; Thomas, Dennis; Tkachenko, Valery; Todeschini, Roberto; Toma, Cosimo; Tripodi, Ignacio; Trisciuzzi, Daniela; Tropsha, Alexander; Varnek, Alexandre; Vukovic, Kristijan; Wang, Zhongyu; Wang, Liguo; Waters, Katrina M.; Wedlake, Andrew J.; Wijeyesakere, Sanjeeva J.; Wilson, Dan; Xiao, Zijun; Yang, Hongbin; Zahoranszky-Kohalmi, Gergely; V. Zakharov, Alexey; Zhang, Fagen F.; Zhang, Zhen; Zhao, Tongan; Zhu, Hao; Zorn, Kimberley M.; Casey, Warren; Kleinstreuer, Nicole C. 分享 收藏
Crowdsourced mapping of unexplored target space of kinase inhibitors Cichonska, Anna; Ravikumar, Balaguru; Allaway, Robert J.; Wan, Fangping; Park, Sungjoon; Isayev, Olexandr; Li, Shuya; Mason, Michael; Lamb, Andrew; Tanoli, Ziaurrehman; Jeon, Minji; Kim, Sunkyu; Popova, Mariya; Capuzzi, Stephen; Zeng, Jianyang; Dang, Kristen; Koytiger, Gregory; Kang, Jaewoo; Wells, Carrow I.; Willson, Timothy M.; Oprea, Tudor I.; Schlessinger, Avner; Drewry, David H.; Stolovitzky, Gustavo; Wennerberg, Krister; Guinney, Justin; Aittokallio, Tero; Tan, Mehmet; Huang, Chih-Han; Shih, Edward S. C.; Chen, Tsai-Min; Wu, Chih-Hsun; Fang, Wei-Quan; Chen, Jhih-Yu; Hwang, Ming-Jing; Wang, Xiaokang; Ben Guebila, Marouen; Shamsaei, Behrouz; Singh, Sourav; Nguyen, Thin; Karimi, Mostafa; Wu, Di; Wang, Zhangyang; Shen, Yang; Ozturk, Hakime; Ozkirimli, Elif; Ozgur, Arzucan; Lim, Hansaim; Xie, Lei; Kanev, Georgi K.; Kooistra, Albert J.; Westerman, Bart A.; Terzopoulos, Panagiotis; Ntagiantas, Konstantinos; Fotis, Christos; Alexopoulos, Leonidas; Boeckaerts, Dimitri; Stock, Michiel; De Baets, Bernard; Briers, Yves; Luo, Yunan; Hu, Hailin; Peng, Jian; Dogan, Tunca; Rifaioglu, Ahmet S.; Atas, Heval; Atalay, Rengul Cetin; Atalay, Volkan; Martin, Maria J.; Lee, Junhyun; Yun, Seongjun; Kim, Bumsoo; Chang, Buru; Turu, Gabor; Misak, Adam; Szalai, Bence; Hunyady, Laszlo; Lienhard, Matthias; Prasse, Paul; Bachmann, Ivo; Ganzlin, Julia; Barel, Gal; Herwig, Ralf; Orsolic, Davor; Lucic, Bono; Stepanic, Visnja; Smuc, Tomislav 分享 收藏
CATMoS: Collaborative Acute Toxicity Modeling Suite Mansouri, Kamel; Karmaus, Agnes L.; Fitzpatrick, Jeremy; Patlewicz, Grace; Pradeep, Prachi; Alberga, Domenico; Alepee, Nathalie; Allen, Timothy E. H.; Allen, Dave; Alves, Vinicius M.; Andrade, Carolina H.; Auernhammer, Tyler R.; Ballabio, Davide; Bell, Shannon; Benfenati, Emilio; Bhattacharya, Sudin; Bastos, Joyce, V; Boyd, Stephen; Brown, J. B.; Capuzzi, Stephen J.; Chushak, Yaroslav; Ciallella, Heather; Clark, Alex M.; Consonni, Viviana; Daga, Pankaj R.; Ekins, Sean; Farag, Sherif; Fedorov, Maxim; Fourches, Denis; Gadaleta, Domenico; Gao, Feng; Gearhart, Jeffery M.; Goh, Garett; Goodman, Jonathan M.; Grisoni, Francesca; Grulke, Christopher M.; Hartung, Thomas; Hirn, Matthew; Karpov, Pavel; Korotcov, Alexandru; Lavado, Giovanna J.; Lawless, Michael; Li, Xinhao; Luechtefeld, Thomas; Lunghini, Filippo; Mangiatordi, Giuseppe F.; Marcou, Gilles; Marsh, Dan; Martin, Todd; Mauri, Andrea; Muratov, Eugene N.; Myatt, Glenn J.; Dac-Trung Nguyen; Nicolotti, Orazio; Note, Reine; Pande, Paritosh; Parks, Amanda K.; Peryea, Tyler; Polash, Ahsan H.; Rallo, Robert; Roncaglioni, Alessandra; Rowlands, Craig; Ruiz, Patricia; Russo, Daniel P.; Sayed, Ahmed; Sayre, Risa; Sheils, Timothy; Siegel, Charles; Silva, Arthur C.; Simeonov, Anton; Sosnin, Sergey; Southall, Noel; Strickland, Judy; Tang, Yun; Teppen, Brian; Tetko, Igor, V; Thomas, Dennis; Tkachenko, Valery; Todeschini, Roberto; Toma, Cosimo; Tripodi, Ignacio; Trisciuzzi, Daniela; Tropsha, Alexander; Varnek, Alexandre; Vukovic, Kristijan; Wang, Zhongyu; Wang, Liguo; Waters, Katrina M.; Wedlake, Andrew J.; Wijeyesakere, Sanjeeva J.; Wilson, Dan; Xiao, Zijun; Yang, Hongbin; Zahoranszky-Kohalmi, Gergely; Zakharov, Alexey, V; Zhang, Fagen F.; Zhang, Zhen; Zhao, Tongan; Zhu, Hao; Zorn, Kimberley M.; Casey, Warren; Kleinstreuer, Nicole C. 分享 收藏
Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold (vol 63, pg 7817, 2020) Ferguson, Fleur M.; Liu, Yan; Harshbarger, Wayne; Huang, Ling; Wang, Jinhua; Deng, Xianming; Capuzzi, Stephen J.; Muratov, Eugene N.; Tropsha, Alexander; Muthuswamy, Senthil; Westover, Kenneth D.; Gray, Nathanael S. 分享 收藏
Synergistic drug combinations and machine learning for drug repurposing in chordoma Anderson, Edward; Havener, Tammy M.; Zorn, Kimberley M.; Foil, Daniel H.; Lane, Thomas R.; Capuzzi, Stephen J.; Morris, Dave; Hickey, Anthony J.; Drewry, David H.; Ekins, Sean 分享 收藏
SCAM Detective: Accurate Predictor of Small, Colloidally Aggregating Molecules Alves, Vinicius M.; Capuzzi, Stephen J.; Braga, Rodolpho C.; Korn, Daniel; Hochuli, Joshua E.; Bowler, Kyle H.; Yasgar, Adam; Rai, Ganesha; Simeonov, Anton; Muratov, Eugene N.; Zakharov, Alexey, V; Tropsha, Alexander 分享 收藏
Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold Ferguson, Fleur M.; Liu, Yan; Harshbarger, Wayne; Huang, Ling; Wang, Jinhua; Deng, Xianming; Capuzzi, Stephen J.; Muratov, Eugene N.; Tropsha, Alexander; Muthuswamy, Senthil; Westover, Kenneth D.; Gray, Nathanael S. 分享 收藏
Design, synthesis and evaluation of antiproliferative activity of fluorinated betulinic acid 氟代桦木酸的设计、合成及抗增殖活性评价 Li, Jizhen; Chang, Ling-Chu; Hsieh, Kan-Yen; Hsu, Pei-Ling; Capuzzi, Stephen J.; Zhang, Ying-Chao; Li, Kang-Po; Morris-Natschke, Susan L.; Goto, Masuo; Lee, Kuo-Hsiung 分享 收藏
SGC-GAK-1: A Chemical Probe for Cyclin G Associated Kinase (GAK) Asquith, Christopher R. M.; Berger, Benedict-Tilman; Wan, Jing; Bennett, James M.; Capuzzi, Stephen J.; Crona, Daniel J.; Drewry, David H.; East, Michael P.; Elkins, Jonathan M.; Fedorov, Oleg; Godoi, Paulo H.; Hunter, Debra M.; Knapp, Stefan; Mueller, Susanne; Torrice, Chad D.; Wells, Carroty I.; Earp, H. Shellton; Willson, Timothy M.; Zuercher, William J. 分享 收藏
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Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models Alves, Vinicius M.; Golbraikh, Alexander; Capuzzi, Stephen J.; Liu, Kammy; Lam, Wai In; Korn, Daniel Robert; Pozefsky, Diane; Andrade, Carolina Horta; Muratov, Eugene N.; Tropsha, Alexander 分享 收藏
Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors Capuzzi, Stephen J.; Sun, Wei; Muratov, Eugene N.; Martinez-Romero, Carles; He, Shihua; Zhu, Wenjun; Li, Hao; Tawa, Gregory; Fisher, Ethan G.; Xu, Miao; Shinn, Paul; Qiu, Xiangguo; Garcia-Sastre, Adolfo; Zheng, Wei; Tropsha, Alexander 分享 收藏
A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment 皮肤致敏评估的前景和新的集成计算策略 Alves, Vinicius M.; Capuzzi, Stephen J.; Braga, Rodolpho C.; Borba, Joyce V. B.; Silva, Arthur C.; Luechtefeld, Thomas; Hartung, Thomas; Andrade, Carolina Horta; Muratov, Eugene N.; Tropsha, Alexander 分享 收藏
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