Morphic Therapeutic, Inc.

Schrodinger, LLC

Byungchan Kim

Bruce Nelsen Rogers

Aleksey I Gerasyuto

Matthew Gregory Bursavich

Blaise S Lippa

Bryce Alden Harrison

Fu-Yang Lin

Dawn M Troast

Kyle D Konze

Kristopher N Hahn

Cheng Zhong

Tyler Day

Mats A Svensson

Brian Sosa

Eugene R Hickey

James E Dowling

Alexey Alexandrovich Lugovskoy

Robert Zahler

Qi Qiao

Andrea Bortolato

Salma Rafi

Dan Cui

Evelyne Houang

Robert L Abel

Lingle Wang

Yuqing Deng

Yujie Wu

Angrea Bortolato

Disclosed are small molecule inhibitors of αvβ6 integrin, and methods of using them to treat a number of diseases and conditions.

Inhibiting (α-v)(β-6) integrin

Disclosed are small molecule antagonists of α4β7 integrin, and methods of using them to treat a number of specific diseases or conditions.

Antagonists of human integrin α4β7

Disclosed are small molecule inhibitors of &#x3b1;v&#x3b2;6 integrin, and methods of using them to treat a number of diseases and conditions.

Inhibiting (&#x3b1;-v)(&#x3b2;-6) integrin

Disclosed are small molecule antagonists of human &#x3b1;&#x3b2;integrin, and methods of using them to treat a number of diseases and conditions.

Inhibiting human integrin (alpha-4) (beta-7)

Disclosed are small molecule antagonists of &#x3b1;4&#x3b2;7 integrin, and methods of using them to treat a number of specific diseases or conditions.

Antagonists of human integrin (&#x3b1;4)(&#x3b2;7)

Inhibiting human integrin (&#x3b1;-4) (&#x3b2;-7)

Antagonists of human integrin &#x3b1;4&#x3b2;7

A method for computing free energy difference between a reference molecule and a target molecule. The target molecule has the common set of atoms Pand a set of atoms P. The method includes applying a potential to restrain an interaction of the additional atomic component from the set of atoms Pwith the common set of atoms Pin the initial state. The method includes determining one or more transition states along a transformation path between the initial state and target state. The method includes scaling the restrain potential correspondingly along the transformation path until the potential becomes zero when a corresponding end state is reached, and calculating the free energy difference between the reference molecule and the target molecule using a value obtained along the transformation path from the initial state to the target state.

Methods and systems for calculating free energy differences using an alchemical restraint potential

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West New York, NJ, United States of America

Byungchan Kim