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2021年1月1日 · Abstract. An increasing number of drug discovery programs concern compounds in the beyond rule of 5 (bRo5) chemical space, such as cyclic peptides, macrocycles, and degraders. Recent results show that common paradigms of property-based drug design need revision to be applied to larger and more flexible compounds.
- Giulia Caron, Jan Kihlberg, Gilles Goetz, Ekaterina Ratkova, Vasanthanathan Poongavanam, Giuseppe Er...
- 10.1021/acsmedchemlett.0c00581
- 2021
- ACS Med Chem Lett. 2021 Jan 14; 12(1): 13-23.
2024年3月18日 · Traditional methods and physicochemical properties optimize absorption for rule of five (Ro5) compounds; beyond rule of five (bRo5) drugs necessitate advanced tools like the experimental measure of exposed polarity (EPSA) and the AbbVie multiparametric
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2014年9月18日 · The rule of 5 (Ro5) is a set of in silico guidelines applied to drug discovery to prioritize compounds with an increased likelihood of high oral absorption. It has been influential in reducing attrition due to poor pharmacokinetics over the last 15 years.
- Bradley Croy Doak, Bjӧrn Over, Fabrizio Giordanetto, Jan Kihlberg
- 2014
2016年6月1日 · Drug discovery for difficult targets that have large and flat binding sites is often better suited to compounds beyond the “rule of 5” (bRo5). However, such compounds carry higher pharmacokinetic risks, such as low solubility and permeability, and increased efflux
Modelling the solubility of compounds in the “beyond Rule of 5” (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility and chameleon like behaviour is important, but ...
- 10.5599/admet.834
- 2020
- ADMET DMPK. 2020; 8(3): 207-214.
In this study, we selected three compounds: (a) a Ro5 drug (Pomalidomide), (b) a bRo5 orally available drug (Saquinavir), and (c) a polar PROTAC (CMP 98) to focus on computational access to physicochemical properties.
2016年6月1日 · Knowing the characteristics of bioavailable bRo5 drugs and the mechanisms how they can permeate barriers despite their—on first sight—unfavourable properties, may help to include this promising chemical space in drug discovery. Features of bRo5 drugs with.
