MolScore-Antivirals

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
       attractive ADME-profile

MolScore-Antivirals

Download
product
description
(pdf)
 

MolScore-
Antivirals discriminates between
antivirals
and
molecules with
no antiviral activity ("non-antivirals”).
 

MolScore-
Antivirals
 increases the
hit-rate.
 

Further Links:
Drug design
and discovery software
Drug development
Cheminformatics
Pharmacokinetics
Bioavailability
Computational chemistry
Molecular
modeling
Preclinical
research
 

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.

==> Lead optimisation and drug-candidate selection

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