PML School: Custom PK/PD Modeling Made Easy

Bernd Wendt

In our increasingly noise-filled world, sometimes, the most powerful insights come from listening. As the head of support at Certara, I get excited about listening to our clients’ pharmacokinetic/pharmacodynamic (PK/PD) modeling dilemmas and helping them solve them. And through listening to our users who call our support hotline, attend our training courses, or participate in […]

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Topics: PK/PD Modeling and Simulation

Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis

A novel procedure is proposed for 3D-QSAR analysis. The composition of 16 published QSAR datasets has been examined using Quantitative Series Enrichment Analysis (QSEA). The procedure is based on topomer technologies. A heatmap display in combination with topomer CoMFA and a novel series trajectory analysis revealed critical information for the assembly of structures into meaningful […]

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Template CoMFA: The 3D-QSAR Grail?

Template CoMFA, a novel alignment methodology for training or test set structures in 3D-QSAR, is introduced. Its two most significant advantages are its complete automation and its ability to derive a single combined model from multiple structural series affecting a biological target. Its only two inputs are one or more “template” structures having 3D coordinates […]

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Capturing structure-activity relationships from chemogenomic spaces

Modeling off-target effects is one major goal of chemical biology, particularly in its applications to drug discovery. Here, we describe a new approach that allows the extraction of structure-activity relationships from large chemogenomic spaces starting from a single chemical structure. Several public source databases, offering a vast amount of data on structure and activity for […]

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Toluidinesulfonamide hypoxia-induced factor 1 inhibitors: alleviating drug-drug interactions through use of PubChem data and comparative molecular field analysis guided synthesis

Inhibitors of hypoxia-inducible factor 1 (HIF-1) represent promising anticancer therapeutics. We have identified a series of potent toluidinesulfonamide HIF-1 inhibitors. However, the series was threatened by a potential liability to inhibit CYP2C9 which could cause dangerous drug-drug interactions when being coadministered with other drugs. We used structure-activity data from the PubChem database to develop a […]

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Phoenix WinNonlin Workflows: Estimate Pre-clinical PK/PD Parameters for Anti-Cancer Agents

Are you utilizing Phoenix WinNonlin to effectively evaluate the safety, efficacy and target specificity of investigational drugs? Are you building workflows from scratch for every new drug compound? Learn how to use Phoenix templates to accelerate characterizing a drug’s PK/PD profile. In this webinar, Certara’s Dr. Bernd Wendt demonstrated how Phoenix WinNonlin has been used […]

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