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Molecular Informatics|October 22, 2021
Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their MechanismDipan Ghosh, Uwe Koch, Kamyar Hadian, et al.Molecular Informatics|August 3, 2026
Linkerability of Protein Ligands: Insights From Cocrystal Structures and Implications for DNA-Encoded LibrariesRaphael M FranziniMolecular Informatics|August 28, 2026
MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional EmbeddingsRoberto Bernal-Jaquez, Elliot Ridout-Buhl, Emiliano Montoya, et al.Molecular Informatics|May 8, 2019
QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum-mechanical Sigma-moment DescriptorsAlina M Lampic, Donald Mackay, J Mark ParnisMolecular Informatics|August 2, 2016
A Kernel-Based Method for Assessing Uncertainty on Individual QSAR PredictionsCleo Tebby, Enrico MombelliMolecular Informatics|August 2, 2016
Evolution of PLS for Modeling SAR and omics DataKiyoshi Hasegawa, Kimito FunatsuMolecular Informatics|August 2, 2016
Using Molecular Docking to Compare Toxicity of Reactive Chemicals to Freshwater and Marine Luminous BacteriaYa Gao, Zhifen Lin, Rui Chen, et al.Molecular Informatics|August 2, 2016
QSAR Modeling is not "Push a Button and Find a Correlation": A Case Study of Toxicity of (Benzo-)triazoles on AlgaePaola Gramatica, Stefano Cassani, Partha Pratim Roy, et al.Molecular Informatics|August 2, 2016
Comparing Measures of Promiscuity and Exploring Their Relationship to ToxicityXiangyun Wang, Nigel GreeneMolecular Informatics|August 2, 2016
Benchmarking Variable Selection in QSARMartin Eklund, Ulf Norinder, Scott Boyer, et al.Pageof 101