ライフサイエンスコーパス: polar surface area

1 esirable properties (high lipophilicity, low polar surface area).

2 ted by their high molecular weight and total polar surface area.

3 g a formal positive charge and a low percent polar surface area.

4 ve correlation with the change in buried non-polar surface area.

5 ely correlated with an osmolyte's fractional polar surface area.

6 hydrophobic core and are composed of highly polar surface area.

7 versely correlated with buried total and non-polar surface area.

8 ations that have a low solvent accessible 3D polar surface area.

9 hemical properties like logP, solubility, or polar surface area.

10 o reduce hydrogen bond donor count and total polar surface area.

11 bond donors/acceptors, rotatable bonds, and polar surface area.

12 g duplex involving significant burial of non-polar surface areas.

13 namics, and ensemble-based three-dimensional polar surface area (3D-PSA) studies showed that ensemble

14 n barrier permeability, achieved by reducing polar surface area and capping the sulfonamide.

15 For CYP2D6, a clear relationship between polar surface area and charge was observed, with the mos

16 w that mean values of lipophilicity, percent polar surface area and H-bond donor count are the same,

17 ccumulation, such as formal charge, positive polar surface area and hydrogen bond donor surface area.

18 ization of molecular properties, such as the polar surface area and hydrophilicity, to reduce the cen

19 lues correlate with high crosstalk, and high polar surface area and log S correlate with low crosstal

20 able bonds, provides the potential to shield polar surface area and reinforces binding through a rest

21 ility, showing improvements over topological polar surface area and the parallel artificial membrane

22 for readily by the small loss of buried non-polar surface area and we hypothesize that the observed

23 nclude the hydrophobic factor (burial of non-polar surface area) and van der Waals interactions toget

24 chemical properties (molecular surface area, polar surface area, and cLogP) were estimated computatio

25 r, and hydrogen bond acceptors), topological polar surface area, and pKa.

26 properties: molar refractivity, topological polar surface area, and water solubility.

27 lico models indicated that lipophilicity and polar surface area are key molecular features of OATP in

28 ow that partition coefficient and fractional polar surface area are the key physicochemical propertie

29 ated molecular weights, lipophilicities, and polar surface areas are presented, demonstrating the uti

30 such as hydrogen bond donors and acceptors, polar surface area, aromatic ring count, and rotatable b

31 Polar surface area burial also contributes substantially

32 form in the membrane and the solvent-exposed polar surface area correlate more poorly with PAMPA perm

33 ydrogen-bonding donors and small topological polar surface area correlate with increased MAPbI(3) fil

34 Furthermore, the change in non-polar surface area correlated directly with the partitio

35 Reduced polar surface area correlates better with increased perm

36 l preferences of mOat1 are explained by high polar surface areas (e.g. phosphate groups), whereas mOa

37 a of (1) 10 or fewer rotatable bonds and (2) polar surface area equal to or less than 140 A(2) (or 12

38 weight, lipophilicity, hydrogen bonding, or polar surface area from their target comparator compound

39 hroughput method to measure the experimental polar surface area (HT-EPSA) as an in vitro surrogate to

40 average, in the burial of apolar surface or polar surface area, implying that van der Waals packing

41 nformations with a low solvent-accessible 3D polar surface area in an apolar environment is correlate

42 y, distribution coefficient, and topological polar surface area in multiparameter optimization (MPO).

43 ocus on linkers that facilitate shielding of polar surface area in the VHL ligand in a nonpolar but n

44 tures, our work reveals that the topological polar surface area is the key feature for the discrimina

45 ree energy change proportional to buried non-polar surface area) is contrasted with the packing-desol

46 ights <400 Da, log D(7.4) < 2.5, topological polar surface area < 75, ligand efficiency > 0.43, and g

47 e PET radioligand, including low topological polar surface area, moderate computed log D, and amenabi

48 of nitrogen atoms, number of chloride atoms, polar surface area, molecular weight, number of aromatic

49 The polar surface area of the dye molecule takes a key role

50 d hERG activity was achieved by lowering the polar surface area of the P3 substituent while retaining

51 erage both the number of rotatable bonds and polar surface area or hydrogen bond count tend to increa

52 ed by the number of rotatable bonds, and low polar surface area or total hydrogen bond count (sum of

53 e molecule to toggle between high and low 3D polar surface area (PSA) conformations is underpinned by

54 ubstrates, whereas H-bonding parameters like polar surface area (PSA) dominated for hOCT2.

55 of anions with >10% F falls from 85% if the polar surface area (PSA) is < or = 75 A(2), to 56% if 75

56 eluent and follows the reverse order of the polar surface area (PSA) of the analyte molecules.

57 eration assays was achieved by modulation of polar surface area (PSA) through the introduction of nov

58 good in vitro ADME profiles, with calculated polar surface area (PSA) values of 49-87 angstrom, measu

59 ionship of rotatable bond count (N(rot)) and polar surface area (PSA) with oral bioavailability in ra

60 log D, log K(ow), molecular weight (MW), and polar surface area (PSA)) by an in vitro primary fish gi

61 These analogs had calculated polar surface area (PSA), measured LogD7.4, aqueous kine

62 (log P), dissociation constant (pK(a)), and polar surface area (PSA), on the intercompound variabili

63 molecular weights up to and above 1 kDa and polar surface areas ranging toward 250 A(2).

64 erties such as molecular weight, topological polar surface area, rotatable bonds, and hydrogen bond d

65 ination of the number of rotatable bonds and polar surface area successfully categorized compounds.

66 s have low energy conformers that shield the polar surface area through intramolecular hydrogen bondi

67 , the number of H-bonds, and the topological polar surface area (TPSA) of the compounds.

68 on" descriptor: ETR, the EPSA-to-topological polar surface area (TPSA) ratio, highlights unique bRo5

69 Limited aqueous solubility, high total polar surface area (TPSA), and high hydrogen-bond donor

70 assays, low lipophilicity, high topological polar surface area (tPSA), and poor bioavailability sugg

71 en bond acceptor (HBA) count and topological polar surface area (TPSA), two descriptors that are typi

72 of our inhibitors was their high topological polar surface areas (TPSA), leading to increased efflux

73 nt (log P) values of 4.5-5.0 and topological polar surfaces area (tPSA) values of approximately 26.0

74 Typically, compounds with high topological polar surface areas (TPSAs) do not cross the BBB passive

75 be necessary to limit both lipophilicity and polar surface area, translating to a need for small comp

76 analyte properties (lipophilicity, pKa, and polar surface area) using one preliminary experiment.

77 products, such as partition coefficient and polar surface area, vary considerably depending on the t

78 ned by BRlogD, log k(w)(IAM) and topological polar surface area, while machine learning provided a lo