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Doaa Altarawy
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New basis set exchange: An open, up-to-date resource for the molecular sciences community
BP Pritchard, D Altarawy, B Didier, TD Gibson, TL Windus
Journal of chemical information and modeling 59 (11), 4814-4820, 2019
8802019
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ...
The Journal of chemical physics 149 (18), 180901, 2018
712018
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
DGA Smith, D Altarawy, LA Burns, M Welborn, LN Naden, L Ward, S Ellis, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1491, 2021
482021
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
M Haghighatlari, G Vishwakarma, D Altarawy, R Subramanian, BU Kota, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1458, 2020
482020
Pes-learn: An open-source software package for the automated generation of machine learning models of molecular potential energy surfaces
AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III
Journal of chemical theory and computation 15 (8), 4386-4398, 2019
342019
Lascad: Language-agnostic software categorization and similar application detection
D Altarawy, H Shahin, A Mohammed, N Meng
Journal of Systems and Software 142, 21-34, 2018
182018
Expresso: a database and web server for exploring the interaction of transcription factors and their target genes in Arabidopsis thaliana using ChIP-Seq peak data
D Aghamirzaie, KR Velmurugan, S Wu, D Altarawy, LS Heath, R Grene
F1000Research 6, 2017
122017
MProfiler: A profile-based method for dna motif discovery
D Altarawy, MA Ismail, SM Ghanem
IAPR International Conference on Pattern Recognition in Bioinformatics, 13-23, 2009
122009
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational†…
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of Chemical Physics 155 (20), 204801, 2021
112021
PEAK: integrating curated and noisy prior knowledge in gene regulatory network inference
D Altarawy, FE Eid, LS Heath
Journal of Computational Biology 24 (9), 863-873, 2017
82017
BCL:: Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization
O Vu, J Mendenhall, D Altarawy, J Meiler
Journal of computer-aided molecular design 33 (5), 477-486, 2019
62019
Janus: An extensible open-source software package for adaptive QM/MM methods
B Zhang, D Altarawy, T Barnes, JM Turney, HF Schaefer III
Journal of chemical theory and computation 15 (8), 4362-4373, 2019
42019
PlantSimLab-a modeling and simulation web tool for plant biologists
S Ha, E Dimitrova, S Hoops, D Altarawy, M Ansariola, D Deb, ...
BMC bioinformatics 20 (1), 1-11, 2019
32019
Developmental gene regulatory network connections predicted by machine learning from gene expression data alone
J Zhang, F Ibrahim, E Najmulski, G Katholos, D Altarawy, LS Heath, ...
PloS one 16 (12), e0261926, 2021
2021
PEAK Predicts Gene Regulatory Network Linkages during Sea Urchin Development with High Sensitivity from Gene Expression Data Alone
J Zhang, F Ibrahim, D Altarawy, LS Heath, S Tulin
2021
MolSSI quantum chemistry archive project
D Smith, L Naden, D Altarawy, M Welborne
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Janus: An open-source python library for the use and implementation of adaptive QM/MM methods
B Zhang, D Altarawy, T Barnes, J Turney, H Schaefer
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
MoISSI: Working together to build better software for tomorrow
T Windus, C Clementi, R Harrison, T Head-Gordon, S Jha, A Krylov, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Arabidopsis thaliana [version 1; peer
D Aghamirzaie, KR Velmurugan, S Wu, D Altarawy, LS Heath, R Grene
2017
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Articles 1–19