机构:
Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, San Diego, CA 92103 USAUniv Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, San Diego, CA 92103 USA
Abagyan, Ruben
[1
]
机构:
[1] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, San Diego, CA 92103 USA
Computational chemistry;
Structure prediction;
Force field;
Drug discovery;
Ligand docking;
Green chemistry;
D O I:
10.1007/s10822-011-9516-z
中图分类号:
Q5 [生物化学];
Q7 [分子生物学];
学科分类号:
071010 ;
081704 ;
摘要:
Here we are making some predictions based on three methods: a straightforward extrapolations of the existing trends; a self-fulfilling prophecy; and picking some current grievances and predicting that they will be addressed or solved. We predict the growth of multicore computing and dramatic growth of data, as well as the improvements in force fields and sampling methods. We also predict that effects of therapeutic and environmental molecules on human body, as well as complex natural chemical signalling will be understood in terms of three dimensional models of their binding to specific pockets.