MolScore-Antivirals identifies and prioritises novel antiviral substances at the earliest stage through analysing the chemical structure of a drug candidate, its ADME characteristics and its molecular targets. The expert system has been validated with novel antiviral compounds which are now in clinical trials.
MolScore-Antivirals near 0: => lowest predicted antiviral activity
MolScore-Antivirals near 1: => highest predicted antiviral activity
Detection rules for virus-specific inhibitors but also structural patterns of target specific inhibitors have been included, see detecting antiviral drugs.
The expert system increases the hit-rate of antiviral screening campaigns; as a result up to 77% of costs (purchase of substances, screening-costs) can be saved.
MolScore-Antivirals has been proven to detect future antiviral drugs, which are now in clinical trials.
The expert system uses a number of different strategies to find novel molecules with antiviral activity. Different models like neural networks, decision-trees, structure-ADME-relations, pharmacophore models and affinity prediction to antiviral drug targets have been included. It is complicated to calculate but easy to use!
MolScore-Antivirals is an expert system, which can detect molecules with antiviral activity. The expert system analyses the probability of a compound to become an antiviral drug and is defined as a value between 0 and 1.
Expert system for antiviral research
==> Hit detection & validation
==> Lead selection & prioritisation