Adrian Roitberg

Affiliations

Department of Chemistry, University of Florida, Gainesville, Florida, USA.

Publications (11)

First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival.

JCI insight

Avec: Maria V Guijarro , Patrick C Kellish , Peter E Dib , Nicholas G Paciaroni , Akbar Nawab , Jacob Andring , Lidia Kulemina , Nicholas V Borrero , Carlos Modenutti , Michael Feely , Elham Nasri , Robert P Seifert , Xiaoping Luo , Richard L Bennett , Daniil Shabashvili , Jonathan D Licht , Robert McKenna , Adrian Roitberg , Robert W Huigens , Frederic J Kaye , Maria Zajac-Kaye

Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning.

Journal of chemical theory and computation

Avec: Amit Kadan , Kevin Ryczko , Andrew Wildman , Rodrigo Wang , Adrian Roitberg , Takeshi Yamazaki

QSAR without borders.

Chemical Society reviews

Avec: Eugene N Muratov , Jürgen Bajorath , Robert P Sheridan , Igor V Tetko , Dmitry Filimonov , Vladimir Poroikov , Tudor I Oprea , Igor I Baskin , Alexandre Varnek , Adrian Roitberg , Olexandr Isayev , Stefano Curtarolo , Denis Fourches , Yoram Cohen , Alan Aspuru-Guzik , David A Winkler , Dimitris Agrafiotis , Artem Cherkasov , Alexander Tropsha

Construction of vicinal 4°/3°-carbons

Chemical science

Avec: Kristin M Sobie , Matthew Albritton , Yinuo Yang , Mariana M Alves , Adrian Roitberg , Alexander J Grenning

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity.

Journal of the American Chemical Society

Avec: Sara E Kearney , Anghelo J Gangano , Daniel G Barrus , Kyle J Rehrauer , Terry-Elinor R Reid , Primali V Navaratne , Emily K Tracy , Adrian Roitberg , Ion Ghiviriga , Christopher W Cunningham , Thomas Gamage , Alexander J Grenning

AmberTools.

Journal of chemical information and modeling

Avec: David A Case , Hasan Metin Aktulga , Kellon Belfon , David S Cerutti , G Andrés Cisneros , Vinícius Wilian D Cruzeiro , Negin Forouzesh , Timothy J Giese , Andreas W Götz , Holger Gohlke , Saeed Izadi , Koushik Kasavajhala , Mehmet C Kaymak , Edward King , Tom Kurtzman , Tai-Sung Lee , Pengfei Li , Jian Liu , Tyler Luchko , Ray Luo , Madushanka Manathunga , Matias R Machado , Hai Minh Nguyen , Kurt A O'Hearn , Alexey V Onufriev , Feng Pan , Sergio Pantano , Ruxi Qi , Ali Rahnamoun , Ali Risheh , Stephan Schott-Verdugo , Akhil Shajan , Jason Swails , Junmei Wang , Haixin Wei , Xiongwu Wu , Yongxian Wu , Shi Zhang , Shiji Zhao , Qiang Zhu , Thomas E Cheatham , Daniel R Roe , Adrian Roitberg , Carlos Simmerling , Darrin M York , Maria C Nagan , Kenneth M Merz

Axially Chiral Cannabinols: A New Platform for Cannabinoid-Inspired Drug Discovery.

ChemMedChem

Avec: Primali V Navaratne , Jenny L Wilkerson , Kavindri D Ranasinghe , Evgeniya Semenova , Jasmine S Felix , Ion Ghiviriga , Adrian Roitberg , Lance R McMahon , Alexander J Grenning

AdaptiveClick: Click-Aware Transformer With Adaptive Focal Loss for Interactive Image Segmentation.

IEEE transactions on neural networks and learning systems

Avec: Jiacheng Lin , Jiajun Chen , Kailun Yang , Alina Roitberg , Siyu Li , Zhiyong Li , Shutao Li

Correction: QSAR without borders.

Chemical Society reviews

Avec: Eugene N Muratov , Jürgen Bajorath , Robert P Sheridan , Igor V Tetko , Dmitry Filimonov , Vladimir Poroikov , Tudor I Oprea , Igor I Baskin , Alexandre Varnek , Adrian Roitberg , Olexandr Isayev , Stefano Curtarolo , Denis Fourches , Yoram Cohen , Alan Aspuru-Guzik , David A Winkler , Dimitris Agrafiotis , Artem Cherkasov , Alexander Tropsha

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

Organic letters

Avec: Subhadip De , Breanna M Tomiczek , Yinuo Yang , Kenneth Ko , Ion Ghiviriga , Adrian Roitberg , Alexander J Grenning

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.

Journal of chemical information and modeling

Avec: Zhen Liu , Tetiana Zubatiuk , Adrian Roitberg , Olexandr Isayev

Réseau de co-auteurs

Alexander J Grenning 4 collaborations

Olexandr Isayev 3 collaborations

Ion Ghiviriga 3 collaborations

Eugene N Muratov 2 collaborations

Jürgen Bajorath 2 collaborations

Robert P Sheridan 2 collaborations

Igor V Tetko 2 collaborations

Dmitry Filimonov 2 collaborations

Vladimir Poroikov 2 collaborations

Tudor I Oprea 2 collaborations

Igor I Baskin 2 collaborations

Alexandre Varnek 2 collaborations

Stefano Curtarolo 2 collaborations

Denis Fourches 2 collaborations

Yoram Cohen 2 collaborations

Alan Aspuru-Guzik 2 collaborations

David A Winkler 2 collaborations

Dimitris Agrafiotis 2 collaborations

Artem Cherkasov 2 collaborations

Alexander Tropsha 2 collaborations

Yinuo Yang 2 collaborations

Primali V Navaratne 2 collaborations

Maria V Guijarro 1 collaboration

Patrick C Kellish 1 collaboration

Peter E Dib 1 collaboration

Nicholas G Paciaroni 1 collaboration

Akbar Nawab 1 collaboration

Jacob Andring 1 collaboration

Lidia Kulemina 1 collaboration

Nicholas V Borrero 1 collaboration

Carlos Modenutti 1 collaboration

Michael Feely 1 collaboration

Elham Nasri 1 collaboration

Robert P Seifert 1 collaboration

Xiaoping Luo 1 collaboration

Richard L Bennett 1 collaboration

Daniil Shabashvili 1 collaboration

Jonathan D Licht 1 collaboration

Robert McKenna 1 collaboration

Robert W Huigens 1 collaboration

Frederic J Kaye 1 collaboration

Maria Zajac-Kaye 1 collaboration

Amit Kadan 1 collaboration

Kevin Ryczko 1 collaboration

Andrew Wildman 1 collaboration

Rodrigo Wang 1 collaboration

Takeshi Yamazaki 1 collaboration

Kristin M Sobie 1 collaboration

Matthew Albritton 1 collaboration

Mariana M Alves 1 collaboration

Sara E Kearney 1 collaboration

Anghelo J Gangano 1 collaboration

Daniel G Barrus 1 collaboration

Kyle J Rehrauer 1 collaboration

Terry-Elinor R Reid 1 collaboration

Emily K Tracy 1 collaboration

Christopher W Cunningham 1 collaboration

Thomas Gamage 1 collaboration

David A Case 1 collaboration

Hasan Metin Aktulga 1 collaboration

Kellon Belfon 1 collaboration

David S Cerutti 1 collaboration

G Andrés Cisneros 1 collaboration

Vinícius Wilian D Cruzeiro 1 collaboration

Negin Forouzesh 1 collaboration

Timothy J Giese 1 collaboration

Andreas W Götz 1 collaboration

Holger Gohlke 1 collaboration

Saeed Izadi 1 collaboration

Koushik Kasavajhala 1 collaboration

Mehmet C Kaymak 1 collaboration

Edward King 1 collaboration

Tom Kurtzman 1 collaboration

Tai-Sung Lee 1 collaboration

Pengfei Li 1 collaboration

Jian Liu 1 collaboration

Tyler Luchko 1 collaboration

Ray Luo 1 collaboration

Madushanka Manathunga 1 collaboration

Matias R Machado 1 collaboration

Hai Minh Nguyen 1 collaboration

Kurt A O'Hearn 1 collaboration

Alexey V Onufriev 1 collaboration

Feng Pan 1 collaboration

Sergio Pantano 1 collaboration

Ruxi Qi 1 collaboration

Ali Rahnamoun 1 collaboration

Ali Risheh 1 collaboration

Stephan Schott-Verdugo 1 collaboration

Akhil Shajan 1 collaboration

Jason Swails 1 collaboration

Junmei Wang 1 collaboration

Haixin Wei 1 collaboration

Xiongwu Wu 1 collaboration

Yongxian Wu 1 collaboration

Shi Zhang 1 collaboration

Shiji Zhao 1 collaboration

Qiang Zhu 1 collaboration

Thomas E Cheatham 1 collaboration

Daniel R Roe 1 collaboration

Carlos Simmerling 1 collaboration

Darrin M York 1 collaboration

Maria C Nagan 1 collaboration

Kenneth M Merz 1 collaboration

Jenny L Wilkerson 1 collaboration

Kavindri D Ranasinghe 1 collaboration

Evgeniya Semenova 1 collaboration

Jasmine S Felix 1 collaboration

Lance R McMahon 1 collaboration

Jiacheng Lin 1 collaboration

Jiajun Chen 1 collaboration

Kailun Yang 1 collaboration

Alina Roitberg 1 collaboration

Siyu Li 1 collaboration

Zhiyong Li 1 collaboration

Shutao Li 1 collaboration

Subhadip De 1 collaboration

Breanna M Tomiczek 1 collaboration

Kenneth Ko 1 collaboration

Zhen Liu 1 collaboration

Tetiana Zubatiuk 1 collaboration