D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

2017/12/04 by Zied Gaieb, Shuai Liu, Symon Gathiaka +12 · 4 citations
Computer Science · Biochemistry, Genetics and Molecular Biology · Materials Science · #Computational Drug Discovery Methods #Protein Structure and Dynamics #Enzyme Structure and Function

paper · doi:10.1007/s10822-017-0088-4

Citations

• Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction
• Computational Methods in Drug Discovery
• A hierarchical approach to all‐atom protein loop prediction
• <i>Phaser</i>crystallographic software

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