The development of a protein-specifically adapted objective function for docking is described. Structural and energetic information about known protein-ligand complexes is exploited to tailor knowledge-based potentials using a "reverse", protein-based CoMFA-type (=AFMoC) approach. That way, effects due to protein flexibility and information about multiple solvation schemes can be implicitly inc...

Abstrak.Parasetamol, fenasetin, dan asetanilida merupakan tiga senyawa yang sering digunakan sebagai analgesik anti-inflamasi. Perbandingan efektivitas ketiga tersebut dapat dipelajari menggunakan metode molecular docking. Reseptor diperoleh dari RCsB dengan PDB ID:COX6 kemudian disiapkan pada software AutoDock-Tools 1.5.6. Sedangkan ligan adalah parasetamol, di unduh struktur 2D dalam format ....

The worldwide pandemic caused by coronavirus SARS-CoV-2 (so called as COVID-19 disease) has affected 219 countries and territories, leading to numerous deaths global financial crisis. main protease (Mpro) of plays an important role in mediating the transcription replication virus, thus, one therapeutic is find compounds that are capable inhibiting these enzymes soon possible. Nowadays, computer...

Farnesyl transferase (FTase) is an enzyme responsible for post-translational modification in proteins having a carboxy-terminal CaaX motif in human. It catalyzes the attachment of a lipid group in proteins of RAS superfamily, which is essential in signal transduction. FTase has been recognized as an important target for anti cancer therapeutics. In this work, we performed virtual screening agai...

In recent years, an epidemic of the highly pathogenic avian influenza H7N9 virus has persisted in China, with a high mortality rate. To develop novel anti-influenza therapies, we have constructed a machine-learning-based scoring function (RF-NA-Score) for the effective virtual screening of lead compounds targeting the viral neuraminidase (NA) protein. RF-NA-Score is more accurate than RF-Score,...