Nimbus Lakshmi, Inc.

Nimbus Lakshimi, Inc.

Ajax Therapeutics, Inc.

Schrodinger, LLC

Takeda Pharmaceutical Company Limited

Sayan Mondal

Jeremy Robert Greenwood

Craig E Masse

Thomas H McLean

Geraldine C Harriman

Scott D Cowen

Jiayi Xu

Silvana Marcel Leit De Moradei

Phani Ghanakota

Donna Lee Romero

Ronald Thure Wester

Mee Shelley

Shaughnessy Robinson

Joshua Jahmil Kennedy-Smith

Markus Dahlgren

Robert L Abel

Nicholas Boyles

Fiona Michelle McRobb

Sathesh P Bhat

Lingle Wang

Kyle Konze

Leah Frye

Haifeng Tang

Zef Konst

Pieter Harm Bos

Xianhai Huang

Adam Marc Levinson

The present disclosure provides 6-heteroaryloxy benzimidazole and azabenzimidazole compounds and compositions thereof useful for inhibiting JAK2.

6-heteroaryloxy benzimidazoles and azabenzimidazoles as JAK2 inhibitors

The present invention provides compounds of Formula I′: compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

Substituted pyrazolo[5',1′:2,3]pyrimido[5,4-b][1,4]oxazines as TYK2 inhibitors

The present disclosure provides compounds and compositions thereof which are useful as inhibitors of JAK2 and which exhibit desirable characteristics for the same.

Forms and compositions of inhibitors of JAK2

A system, device, and method for predicting an active set of compounds that bind to a biomolecular target is disclosed. The system and device contain modules allowing for the prediction of an active set of compounds. A core identification module can identify the core of an initial lead compound. A core hopping module is used to identify potential lead compounds having different cores compared to the core of an initial lead compound. A scoring module can use computational techniques to calculate the relative binding free energy of each identified potential lead compound. An activity prediction module can use the relative binding free energy calculations to predict an active set of compounds that bind to the biomolecular target. Empirical analysis can be used to inform the accuracy and completeness of the predicted active set of compounds.

Methods for predicting an active set of compounds having alternative cores, and drug discovery methods involving the same

The present invention provides compounds of formula I, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders. 

TYK2 inhibitors and uses thereof

The present invention provides compounds of Formula I': compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

Substituted pyrazolo[1,5-a]pyrimidines as TYK2 inhibitors

The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

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.

Physics-based computational methods for predicting compound solubility

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New York, NY, United States of America

Sayan Mondal