Problems, knowledge, solutions (invited session): solving complex problems

In the search for new drugs, it often occurs that the binding affinities of several compounds to a common receptor macromolecule are known experimentally. But the structure of the receptor is not known. We describe an extraordinarily objective computer ...

For antihapten antibody-mediated modulation of pharmacodynamics and pharmacokinetics, B-cell epitope prediction may be formulated as estimation of quantities describing antibody-hapten affinity, reaction kinetics (for noncatalytic or even catalytic ...

In antiviral studies, heparin is widely used against the SARS-CoV-2 virus. In this study, computer simulations were performed to understand the role of heparin in a possible blockade of the spike protein binding with the human cell receptor. ...