[HTML][HTML] Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
Systematic optimization of large macrocyclic peptide ligands is a serious challenge. Here,
we describe an approach for lead-optimization using the PD-1/PD-L1 system as a …
we describe an approach for lead-optimization using the PD-1/PD-L1 system as a …
[HTML][HTML] Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen
ForceGen is a template-free, non-stochastic approach for 2D to 3D structure generation and
conformational elaboration for small molecules, including both non-macrocycles and …
conformational elaboration for small molecules, including both non-macrocycles and …
Conformational Strain of Macrocyclic Peptides in Ligand–Receptor Complexes Based on Advanced Refinement of Bound-State Conformers
Macrocyclic peptides are an important modality in drug discovery, but molecular design is
limited due to the complexity of their conformational landscape. To better understand …
limited due to the complexity of their conformational landscape. To better understand …
Comprehensive computational design of ordered peptide macrocycles
Mixed-chirality peptide macrocycles such as cyclosporine are among the most potent
therapeutics identified to date, but there is currently no way to systematically search the …
therapeutics identified to date, but there is currently no way to systematically search the …
Structure-based integrative computational and experimental approach for the optimization of drug design
We present an integrative approach for the optimization in the design of peptides which are
candidates to become therapeutic agents. This approach is based on the structure of the …
candidates to become therapeutic agents. This approach is based on the structure of the …
Cyclic peptide linker design and optimization by molecular dynamics simulations
Cyclic peptides are an emerging therapeutic modality that can target protein–protein
interaction sites with high affinity and selectivity. A common medicinal chemistry strategy for …
interaction sites with high affinity and selectivity. A common medicinal chemistry strategy for …
The emerging role of computational design in peptide macrocycle drug discovery
VK Mulligan - Expert Opinion on Drug Discovery, 2020 - Taylor & Francis
Drug discovery is a laborious process with rising cost per new drug. Peptide macrocycles
are promising therapeutics, though conformational flexibility can reduce target affinity and …
are promising therapeutics, though conformational flexibility can reduce target affinity and …
Computational generation of an annotated gigalibrary of synthesizable, composite peptidic macrocycles
I Saha, EK Dang, D Svatunek… - Proceedings of the …, 2020 - National Acad Sciences
Peptidomimetic macrocycles have the potential to regulate challenging therapeutic targets.
Structures of this type having precise shapes and drug-like character are particularly …
Structures of this type having precise shapes and drug-like character are particularly …
[HTML][HTML] Macrocyclic peptidomimetics-forcing peptides into bioactive conformations
DP Fairlie, G Abbenante… - Current medicinal …, 1995 - books.google.com
Cyclic peptides that are potent regulators of biological processes are rapidly emerging as
important mechanistic probes and drug leads. Nature clearly uses macrocycles to, constrain …
important mechanistic probes and drug leads. Nature clearly uses macrocycles to, constrain …
Using 1 H and 13 C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach
QNN Nguyen, J Schwochert, DJ Tantillo… - Physical Chemistry …, 2018 - pubs.rsc.org
Solving conformations of cyclic peptides can provide insight into structure–activity and
structure–property relationships, which can help in the design of compounds with improved …
structure–property relationships, which can help in the design of compounds with improved …