Peptide‐based drugs offer high specificity, potency, and selectivity. However, their inherent
flexibility and differences in conformational preferences between their free and bound states …

Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …

Protein structures can provide invaluable information, both for reasoning about biological
processes and for enabling interventions such as structure-based drug development or …

In order adequately to sample conformational space, methods for protein structure prediction
make necessary simplifications that also prevent them from being as accurate as desired …

Over the past decade, the amount of biomedical data available has grown at unprecedented
rates. Increased automation technology and larger data volumes have encouraged the use …

To the editor—AlphaFold2 has arrived to change workflows in structural biology, for good.
However, the algorithm does not account for essential modifications that affect protein …

As structural genomics (SG) projects continue to deposit representative 3D structures of
proteins, homology modeling methods will play an increasing role in structure-based drug …

The field of computational biology has been revolutionized by recent advances in genomics.
The completion of a number of genome projects, including that of the human genome, has …

While AlphaFold2 can predict accurate protein structures from the primary sequence,
challenges remain for proteins that undergo conformational changes or for which few …

A long-standing problem in molecular biology is the determination of a complete functional
conformational landscape of proteins. This includes not only proteins' native structures, but …