Critical assessment of methods of protein structure prediction (CASP)—Round XIII
CASP (critical assessment of structure prediction) assesses the state of the art in modeling
protein structure from amino acid sequence. The most recent experiment (CASP13 held in …
protein structure from amino acid sequence. The most recent experiment (CASP13 held in …
Computer-aided drug discovery and design: recent advances and future prospects
A Talevi - Computational Drug Discovery and Design, 2023 - Springer
Computer-aided drug discovery and design involve the use of information technologies to
identify and develop, on a rational ground, chemical compounds that align a set of desired …
identify and develop, on a rational ground, chemical compounds that align a set of desired …
[HTML][HTML] End-to-end differentiable learning of protein structure
M AlQuraishi - Cell systems, 2019 - cell.com
Predicting protein structure from sequence is a central challenge of biochemistry. Co-
evolution methods show promise, but an explicit sequence-to-structure map remains …
evolution methods show promise, but an explicit sequence-to-structure map remains …
Critical assessment of methods of protein structure prediction (CASP)—Round XII
This article reports the outcome of the 12th round of Critical Assessment of Structure
Prediction (CASP12), held in 2016. CASP is a community experiment to determine the state …
Prediction (CASP12), held in 2016. CASP is a community experiment to determine the state …
[HTML][HTML] Homology modeling of TMPRSS2 yields candidate drugs that may inhibit entry of SARS-CoV-2 into human cells.
The most rapid path to discovering treatment options for the novel coronavirus SARS-CoV-2
is to find existing medications that are active against the virus. We have focused on …
is to find existing medications that are active against the virus. We have focused on …
Assessing the binding properties of CASP14 targets and models
An important question is how well the models submitted to CASP retain the properties of
target structures. We investigate several properties related to binding. First we explore the …
target structures. We investigate several properties related to binding. First we explore the …
Conservation of binding properties in protein models
We study the models submitted to round 12 of the Critical Assessment of protein Structure
Prediction (CASP) experiment to assess how well the binding properties are conserved …
Prediction (CASP) experiment to assess how well the binding properties are conserved …
ResiRole: residue-level functional site predictions to gauge the accuracies of protein structure prediction techniques
JM Toth, PJ DePietro, J Haas, WA McLaughlin - Bioinformatics, 2021 - academic.oup.com
Motivation Methods to assess the quality of protein structure models are needed for user
applications. To aid with the selection of structure models and further inform the …
applications. To aid with the selection of structure models and further inform the …
Statistical and Information-Theoretic Exploration of Amino Acid Sequence Relationships with Higher-Order Levels of Protein Description
SP Rajapaksa - 2023 - bridges.monash.edu
Understanding the relationship of amino acid sequences, their divergence in evolution and
their patterns of conservation across varying structural levels (secondary, super-secondary …
their patterns of conservation across varying structural levels (secondary, super-secondary …
Structure-based binding pocket detection and druggability assessment
Target-focused (often described as “rational”) drug discovery starts with the identification
and validation of one or more target biomolecules whose modulation will interfere with …
and validation of one or more target biomolecules whose modulation will interfere with …