Thomas Steinbrecher
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Mind the Visual Discomfort: Assessing Event-Related Potentials as Indicators for Visual Strain in Head-Mounted Displays Open
When using Head-Mounted Displays (HMDs), users may not always notice or report visual discomfort by blurred vision through unadjusted lenses, motion sickness, and increased eye strain. Current measures for visual discomfort rely on users' …
AI3SD Video: So you predicted a protein structure - What now? Open
Recent advances in technologies like cryoEM structure resolution and protein de novo folding prediction have resulted in a wealth of macromolecular structures that have not been resolved to the level of detail a high-resolution X-ray cryst…
Large‐scale in vitro functional testing and novel variant scoring via protein modeling provide insights into alkaline phosphatase activity in hypophosphatasia Open
Hypophosphatasia (HPP) is a rare metabolic disorder characterized by low tissue-nonspecific alkaline phosphatase (TNSALP) typically caused by ALPL gene mutations. HPP is heterogeneous, with clinical presentation correlating with residual T…
View article: Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects Open
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.
View article: Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects Open
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.
View article: Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects Open
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.
A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules Open
Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubili…
A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules Open
Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubili…
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations Open
The therapeutic effect of targeted kinase inhibitors can be significantly reduced by intrinsic or acquired resistance mutations that modulate the affinity of the drug for the kinase. In cancer, the majority of missense mutations are rare, …
Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies Open
Estimating the correct binding modes of ligands in protein-ligand complexes is crucial not only in the drug discovery process but also for elucidating potential toxicity mechanisms. In the current paper, we propose a computational modeling…
Prediction of Accurate Binding Modes using Combination of classical and accelerated Molecular dynamics and Free Energy Perturbation Calculations: An Application to Toxicity Studies Open
Estimating the correct binding modes of ligands in protein-ligand complexes is not only crucial in the drug discovery process, but also for elucidating potential toxicity mechanisms. In the current paper, we discuss and demonstrate a compu…
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations Open
The therapeutic effect of targeted kinase inhibitors can be significantly reduced by intrinsic or acquired resistance mutations that modulate the affinity of the drug for the kinase. In cancer, the majority of missense mutations are rare, …
Quantum chemical prediction for complex organic molecules Open
Numerous types of quantum chemical calculations and protocols have been successfully applied to computing of small, uncomplicated organic molecules. Here, we argue for the need to shift attention to more challenging molecules that are mark…