Results 51 to 60 of about 7,870 (146)

Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes. [PDF]

J Chem Theory Comput
Martin J, Day GM.
europepmc   +1 more source

Framework for evaluating explainable AI in antimicrobial drug discovery. [PDF]

J Cheminform
Onawole AT, Blaskovich MAT, Zuegg J.
europepmc   +1 more source

Nonlinear model reduction for large-scale structures via dual substructuring. [PDF]

Sci Rep
Flores PA.
europepmc   +1 more source

Guiding Similarity Search in Chemical Fragment Spaces with Weighted Fingerprints. [PDF]

J Chem Inf Model
Lübbers J, Schokolowski M, Lessel U, Weber A, Rarey M.   +4 more
europepmc   +1 more source

Substructure synthesis method with consideration of rotational effects on the combined boundary.

TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series C, 1988
OKITSU, Akiyoshi, YAMASHITA, Kenzi, AZEGAMI, Hideyuki   +2 more
openaire   +2 more sources

Synthesis of 2-Naphthols via a Trifluoroacetic Acid-Mediated Epoxy Alcohol Rearrangement. [PDF]

J Org Chem
Story JB, Ringler KE, Nguyen CL, Drance MJ, Howard EM.   +4 more
europepmc   +1 more source

Overriding Stereochemical Outcomes in Cyclase Phase Total Synthesis: Enantioselective Synthesis of Habiterpenol and Dasyscyphin A. [PDF]

J Am Chem Soc
Wu L, Nguyen LH, Yan L, Yin H, Mizuno N, Schuppe AW.   +5 more
europepmc   +1 more source

Compressing Chemistry Reveals Functional Groups. [PDF]

J Chem Inf Model
Sharma R, King RD.
europepmc   +1 more source

CustomKinFragLib: Filtering the Kinase-Focused Fragmentation Library. [PDF]

ACS Omega
Linh Kramer P, Buchthal K, Sydow D, Sonja Leo K, Volkamer A.   +4 more
europepmc   +1 more source

Subgrapher: visual fingerprinting of chemical structures. [PDF]

J Cheminform
Morin L, Meijer GI, Weber V, Van Gool L, Staar PWJ.   +4 more
europepmc   +1 more source