发明名称 |
Methods and systems for estimating binding affinity |
摘要 |
Methods and systems of predicting binding affinity between a ligand and a receptor. In one embodiment, the predicted binding affinity (pKj) is determined by at least using a formula pKj=C0+C1*vdW+C2*Att_pol+C3*(Att_pol*Att_pol+Rep_pol*Rep_pol). vdW represents the van der Waals interaction energy between the ligand and the receptor. Att_pol represents the surface area of the ligand forming complimentary polar interactions with the receptor. Rep_pol represents the surface area of the ligand forming uncomplimentary polar interactions with the receptor. An improved process of calculating linear interpolation of grid-based vdW energy. A first non-linear function is transformed into a less non-linear second non-linear function to reduce the error in linear interpolation. A trilinear interpolation process is applied to the second non-linear function. The value obtained is reverse transformed to produce an estimated vdW energy.
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申请公布号 |
US6741937(B2) |
申请公布日期 |
2004.05.25 |
申请号 |
US20010851403 |
申请日期 |
2001.05.08 |
申请人 |
ACCELRYS INC. |
发明人 |
WALDMAN MARVIN;VENKATACHALAM CHERAYATHUMADOM M.;KIRCHHOFF PAUL;JIANG XIAOHUI |
分类号 |
G01N31/00;G01N33/48;G01N33/483;G01N33/50;G01N33/53;G06F19/00;(IPC1-7):G01N31/00 |
主分类号 |
G01N31/00 |
代理机构 |
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