公开(公告)号：US10783985B2

公开(公告)日：2020-09-22

申请号：US16267085

申请日：2019-02-04

申请人： Schrödinger, LLC

发明人： Sayan Mondal ,  Robert L. Abel

IPC分类号： G06F3/00 ,  G16C20/30 ,  G06F30/20

摘要： Methods of calculating a free energy of solubility for a compound in a solvent by computer operations include the following steps: (i) establishing, using a computer model, an initial state for a system including an aggregate of multiple molecules of the compound in a solvent; (ii) establishing, using the computer model, a final state of the system including a single molecule from the aggregate fully solvated in the solvent and separate from a transformed aggregate; (iii) transforming, using the computer model, the system from the initial state to the final state, via removing a first molecule of the compound from the aggregate to form the transformed aggregate and replacing the first molecule with solvent at the site of the first molecule; and (iv) calculating the free energy of the transformation between the initial and the final states, which determines the free energy of solubility for the compound.

公开(公告)号：US10216911B2

公开(公告)日：2019-02-26

申请号：US15142178

申请日：2016-04-29

申请人： Schrödinger, LLC

发明人： Sayan Mondal ,  Robert Abel

IPC分类号： G06F7/48 ,  G06F19/00 ,  G06F17/50

摘要： Methods of calculating a free energy of solubility for a compound in a solvent by computer operations include the following steps: (i) establishing, using a computer model, an initial state for a system including an aggregate of multiple molecules of the compound in a solvent; (ii) establishing, using the computer model, a final state of the system including a single molecule from the aggregate fully solvated in the solvent and separate from a transformed aggregate; (iii) transforming, using the computer model, the system from the initial state to the final state, via removing a first molecule of the compound from the aggregate to form the transformed aggregate and replacing the first molecule with solvent at the site of the first molecule; and (iv) calculating the free energy of the transformation between the initial and the final states, which determines the free energy of solubility for the compound.

公开(公告)号：US20160321432A1

公开(公告)日：2016-11-03

申请号：US15142178

申请日：2016-04-29

申请人： Schrödinger, LLC

发明人： Sayan Mondal ,  Robert Abel

IPC分类号： G06F19/00 ,  G06F17/18

CPC分类号： G06F19/704 ,  G06F17/5009

摘要： Methods of calculating a free energy of solubility for a compound in a solvent by computer operations include the following steps: (i) establishing, using a computer model, an initial state for a system including an aggregate of multiple molecules of the compound in a solvent; (ii) establishing, using the computer model, a final state of the system including a single molecule from the aggregate fully solvated in the solvent and separate from a transformed aggregate; (iii) transforming, using the computer model, the system from the initial state to the final state, via removing a first molecule of the compound from the aggregate to form the transformed aggregate and replacing the first molecule with solvent at the site of the first molecule; and (iv) calculating the free energy of the transformation between the initial and the final states, which determines the free energy of solubility for the compound.

摘要翻译： 通过计算机操作计算化合物在溶剂中的溶解度的自由能的方法包括以下步骤：（i）使用计算机模型建立包含化合物在溶剂中的多个分子的聚集体的体系的初始状态 ; （ii）使用计算机模型建立系统的最终状态，其包括从溶剂中完全溶剂化并与转化的骨料分离的聚合物中的单一分子; （iii）使用计算机模型将系统从初始状态转换到最终状态，通过从聚集体中除去化合物的第一分子以形成转化的聚集体并用第一分子的位置处的溶剂替换第一分子 分子; 和（iv）计算初始状态和最终状态之间的转变的自由能，其确定化合物的溶解度的自由能。

公开(公告)号：US20190237165A1

公开(公告)日：2019-08-01

申请号：US16267085

申请日：2019-02-04

申请人： Schrödinger, LLC

发明人： Sayan Mondal ,  Robert L. Abel

IPC分类号： G16C20/30 ,  G06F17/50

摘要： Methods of calculating a free energy of solubility for a compound in a solvent by computer operations include the following steps: (i) establishing, using a computer model, an initial state for a system including an aggregate of multiple molecules of the compound in a solvent; (ii) establishing, using the computer model, a final state of the system including a single molecule from the aggregate fully solvated in the solvent and separate from a transformed aggregate; (iii) transforming, using the computer model, the system from the initial state to the final state, via removing a first molecule of the compound from the aggregate to form the transformed aggregate and replacing the first molecule with solvent at the site of the first molecule; and (iv) calculating the free energy of the transformation between the initial and the final states, which determines the free energy of solubility for the compound.