Daniela Choukair, Christian Patry, Ronny Lehmann, Dorothea Treiber, Georg F Hoffmann, Corinna Grasemann, Normi Bruck, Reinhard Berner, Peter Burgard, Hanns-Martin Lorenz, Burkhard Tönshoff
Resource utilization and costs of transitioning from pediatric to adult care for patients with chronic autoinflammatory and autoimmune disorders
Pediatric rheumatology online journal
ascertaining similarity amongst molecules fundamental problem biology drug discovery since similar molecules tend similar biological properties notion molecular similarity plays important role exploration molecular structural space queryretrieval molecular databases structureactivity modeling problem related issue molecular representation currently approaches high descriptive power like 3d surfacebased representations available however techniques tend focus 2d graphbased molecular similarity due complexity accompanies reasoning elaborate representations paper addresses problem determining similarity molecules described using complex surfacebased representations proposes intrinsic spherical representation systematically maps points molecular surface points standard coordinate system sphere molecular geometry molecular fields effects due field superpositioning captured distributions surface sphere molecular similarity obtained computing similarity corresponding property distributions using novel formulation histogramintersection method robust noise obviates molecular poseoptimization incorporate conformational variations facilitates highly efficient determination similarity retrieval performance applications structureactivity modeling complex biological properties comparisons existing research commercial methods demonstrate validity effectiveness approach