BMC BioinformaticsEfficient prediction of drug-target affinity (DTA) is crucial for accelerating drug discovery. Recently, deep learning approaches leveraging 3D complexes have shown strong potential for drug-target affinity prediction.
Guoqiang Zhou +8 more
doaj +1 more source
Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints. [PDF]
PLoS ONE, 2015 Biomolecular recognition underlying drug-target interactions is determined by both binding affinity and specificity. Whilst, quantification of binding efficacy is possible, determining specificity remains a challenge, as it requires affinity data for ...
Ashalatha Sreshty Mamidi +2 more
doaj +1 more source
Synergistic perspectives—How single‐molecule biophysics complement biochemical understanding
FEBS Letters, EarlyView.In this review, we discuss how ensemble biochemistry and single‐molecule approaches are complementary, outline commonly used single‐molecule techniques, and illustrate their relevance through two representative case studies: chromatin organization by SMC complexes and pathway choice during DNA double‐strand break repair.
Sara De Bragança +2 more
wiley +1 more source
Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]
, 2013 Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
core +1 more source
AFIR: A Dimensionless Potency Metric for Characterizing the Activity of Monoclonal Antibodies
CPT: Pharmacometrics & Systems Pharmacology, 2017 For monoclonal antibody (mAb) drugs, soluble targets may accumulate several thousand fold after binding to the drug. Time course data of mAb and total target is often collected and, although free target is more closely related to clinical effect, it is ...
AM Stein, R Ramakrishna
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mAbs, 2023 Antibody drugs should exhibit not only high-binding affinity for their target antigens but also favorable physicochemical drug-like properties. Such drug-like biophysical properties are essential for the successful development of antibody drug products ...
Hristo L. Svilenov +4 more
doaj +1 more source
Structural and biochemical analysis of a B12 superbinder
FEBS Letters, EarlyView.BtuG proteins are vitamin B12 scavengers in Bacteroides thetaiotaomicron, a dominant human gut bacterium. We present crystal structures of three BtuG homologs bound to cobalamin and its precursor cobinamide, revealing picomolar binding affinities, among the highest known for any natural protein.
Jose M. Martinez Felices +3 more
wiley +1 more source
Crystallographic analysis reveals the structural basis of the high-affinity binding of iophenoxic acid to human serum albumin [PDF]
, 2011 23.04.14 KB.
Chung, Chun-wa +8 more
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Application of Natural and Modified Biomacromolecules in Miniaturised Separative Analytical Techniques [PDF]
In pharmaceutical R & D, drug stereochemistry, and consequently the rotation of enantiomers, is very important. Because they act as chiral selectors in vivo, biomacromolecules have been extensively used as chiral selectors for the liquid chromatographic (
Salmon, Andrew B
core +6 more sources
Prospecting the protein design landscape
FEBS Letters, EarlyView.This review outlines the current state of various protein design approaches. We discuss the current possibilities enabled by recently released tools, highlight future avenues to pursue in protein design, and underscore the crucial role of key databases and resources for successful protein design workflows.
Jakob R. Riccabona +4 more
wiley +1 more source