Opportunities for tapping into three-dimensional chemical space through a quaternary carbon

TT Talele - Journal of Medicinal Chemistry, 2020 - ACS Publications
A quaternary carbon bears four other carbon substituents or combination of four non-
hydrogen substituents at four vertices of a tetrahedron. The spirocyclic quaternary carbon …

The chemical space project

JL Reymond - Accounts of chemical research, 2015 - ACS Publications
Conspectus One of the simplest questions that can be asked about molecular diversity is
how many organic molecules are possible in total? To answer this question, my research …

Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds

Y Chen, C Rosenkranz, S Hirte, J Kirchmair - Natural Product Reports, 2022 - pubs.rsc.org
Covering: up to 2021 The structural core of most small-molecule drugs is formed by a ring
system, often derived from natural products. However, despite the importance of natural …

Chemical space as a source for new drugs

JL Reymond, R Van Deursen, LC Blum… - MedChemComm, 2010 - pubs.rsc.org
The chemical space is the ensemble of all possible molecules, which is believed to contain
at least 1060 organic molecules below 500 Da of possible interest for drug discovery. This …

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

PA Clemons, NE Bodycombe… - Proceedings of the …, 2010 - National Acad Sciences
Using a diverse collection of small molecules generated from a variety of sources, we
measured protein-binding activities of each individual compound against each of 100 …

Strategies for the optimization of natural leads to anticancer drugs or drug candidates

Z Xiao, SL Morris‐Natschke… - Medicinal research …, 2016 - Wiley Online Library
Natural products have made significant contribution to cancer chemotherapy over the past
decades and remain an indispensable source of molecular and mechanistic diversity for …

Quality related safety issue-evidence-based validation of herbal medicine farm to pharma

PK Mukherjee, S Bahadur, SK Chaudhary, A Kar… - … -based validation of …, 2015 - Elsevier
Because of their unique effects and relatively low side effects, herbal medicine has been
gaining popularity all over the world. Quality control is a challenge to ensure safety, efficacy …

Integrating virtual screening and combinatorial chemistry for accelerated drug discovery

F López-Vallejo, T Caulfield… - … Chemistry & High …, 2011 - ingentaconnect.com
Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …

Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation

D Kuck, N Singh, F Lyko, JL Medina-Franco - Bioorganic & medicinal …, 2010 - Elsevier
The DNA methyltransferase (DNMT) enzyme family consists of four members with diverse
functions and represents one of the most promising targets for the development of novel …

Cheminformatics to characterize pharmacologically active natural products

JL Medina-Franco, FI Saldívar-González - Biomolecules, 2020 - mdpi.com
Natural products have a significant role in drug discovery. Natural products have distinctive
chemical structures that have contributed to identifying and developing drugs for different …