Nels Thorsteinson

2025 Ginkgo Datapoints Antibody Developability Competition outcomes: limited model performance and a call for data standardization

Lood van Niekerk, Joshua Moller, Seth Ritter, Porfirio Quintero-Cadena et autres

The Ginkgo Datapoints Antibody Developability (AbDev) Competition, a blinded benchmark for developability prediction characterized entirely on a single, industrial-scale experimental platform, was conducted from September 8 to November 18, 2025. We benchmarked predictors across five biophysical properties - hydrophobicity, thermostability, self-association, expression …

us, Égypte, gb (code pays fourni par la source)

Surface patches induce nonspecific binding and phase separation of antibodies

Hannes Ausserwӧger, Georg Krainer, Timothy J. Welsh, Nels Thorsteinson et autres

Nonspecific interactions are a key challenge in the successful development of therapeutic antibodies. The tendency for nonspecific binding of antibodies is often difficult to reduce by rational design, and instead, it is necessary to rely on comprehensive screening campaigns. To address this …

gb, dk (code pays fourni par la source)

Structure-Based Optimization of Antibody-Based Biotherapeutics for Improved Developability: A Practical Guide for Molecular Modelers

Nels Thorsteinson, Stephen R. Comeau, Sandeep Kumar

us, es (code pays fourni par la source)

Structural Considerations in Affinity Maturation of Antibody-Based Biotherapeutic Candidates

Stephen R. Comeau, Nels Thorsteinson, Sandeep Kumar

us, es (code pays fourni par la source)

Identifying biophysical assays and in silico properties that enrich for slow clearance in clinical-stage therapeutic antibodies

Boris Grinshpun, Nels Thorsteinson, Joao NS Pereira, Friedrich Rippmann et autres

Understanding the pharmacokinetic (PK) properties of a drug, such as clearance, is a crucial step for evaluating efficacy. The PK of therapeutic antibodies can be complex and is influenced by interactions with the target, Fc-receptors, anti-drug antibodies, and antibody intrinsic factors. A …

us, de, bn (code pays fourni par la source)

Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics

Nels Thorsteinson, John R. Gunn, Kenneth A. Kelly, Will Long et autres

The effect of hydrophobicity on antibody aggregation is well understood, and it has been shown that charge calculations can be useful for high-concentration viscosity and pharmacokinetic (PK) clearance predictions. In this work, structure-based charge descriptors are evaluated for their predictive performance on …

Beyond affinity: selection of antibody variants with optimal biophysical properties and reduced immunogenicity from mammalian display libraries

Michael R. Dyson, Edward W. Masters, Deividas Pazeraitis, Rajika L. Perera et autres

The early phase of protein drug development has traditionally focused on target binding properties leading to a desired mode of therapeutic action. As more protein therapeutics pass through the development pipeline; however, it is clear that non-optimal biophysical properties can emerge, particularly …

no, us, ru, at (code pays fourni par la source)

Homology modeling and structure-based design improve hydrophobic interaction chromatography behavior of integrin binding antibodies

Arif Jetha, Nels Thorsteinson, Yazen Jmeian, Ajitha Jeganathan et autres

Monoclonal antibody (mAb) candidates from high-throughput screening or binding affinity optimization often contain mutations leading to liabilities for further development of the antibody, such as aggregation-prone regions and lack of solubility. In this work, we optimized a candidate integrin α11-binding mAb for …

bn (code pays fourni par la source)

Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization

Cen Gao, Nels Thorsteinson, Ian James Watson, Jibo Wang et autres

Accurately predicting how a small molecule binds to its target protein is an essential requirement for structure-based drug design (SBDD) efforts. In structurally enabled medicinal chemistry programs, binding pose prediction is often applied to ligands after a related compound's crystal structure bound …

us (code pays fourni par la source)

Efficient mining of protein kinase structural data

Stephen J. Maginn, Andrew Henry, Paul Labute, Johannes Maier et autres

Here, we introduce an aligned database of protein kinase structures that can be efficiently explored by sequence, structure, or by ATP pocket ligand (type or similarity).We also discuss an automated protocol for kinase identification, classification and superposition that relies on a curated …

Antibody modeling assessment

Juan Carlos Almagro, Mary Pat Beavers, Francisco G. Hernandez-Guzman, Johannes Maier et autres

A blinded study to assess the state of the art in three-dimensional structure modeling of the variable region (Fv) of antibodies was conducted. Nine unpublished high-resolution x-ray Fab crystal structures covering a wide range of antigen-binding site conformations were used as benchmark …

us (code pays fourni par la source)

In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin

Nels Thorsteinson, Fuqiang Ban, Osvaldo A. Santos‐Filho, Seyed M.H. Tabaei et autres

ca (code pays fourni par la source)