Crystal Structure Prediction of Drug Molecules in the Cloud: A Collaborative Blind Challenge Study

Understanding the risk of multiple stable crystal polymorphs for a drug is a vital part of drug formulation and development. Computational crystal structure prediction (CSP) is a valuable tool for efficiently determining this polymorph risk. Improving the computational cost of these protocols could...

وصف كامل

محفوظ في:

التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Caitlin C. Bannan (2899661) (author)
مؤلفون آخرون:	Grigory Ovanesyan (20524863) (author), Thomas A. Darden (1755100) (author), Alan P. Graves (1523860) (author), Colin M. Edge (2406622) (author), Luca Russo (1265973) (author), Royston C. B. Copley (7411640) (author), Eric Manas (20524866) (author), A. Geoffrey Skillman (1270278) (author), Anthony Nicholls (1270983) (author), Hari S. Muddana (673404) (author)
منشور في:	2025
الموضوعات:	Biophysics Biochemistry Pharmacology Infectious Diseases Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified cadence molecular sciences blind predictions agreed possible crystal structures crystal structure prediction orion cloud platform highly parallelizable calculations drug discovery process six blind challenges improve oe ’ automated csp protocol crystal structure blind challenges six molecules experimental structures oe ’ vital part valuable tool quantum chemical protocol leveraged protocol evolved oe predicted monohydrate ). free energies final challenge efficiently determining earlier stage drug molecules drug formulation computational cost 5 å 25 å
الوسوم:	إضافة وسم لا توجد وسوم, كن أول من يضع وسما على هذه التسجيلة!

Crystal Structure Prediction of Drug Molecules in the Cloud: A Collaborative Blind Challenge Study

مواد مشابهة