[HTML][HTML] Key topics in molecular docking for drug design

PHM Torres, ACR Sodero, P Jofily… - International journal of …, 2019‏ - mdpi.com
Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

Opportunities for tap** 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 …

Twenty years on: the impact of fragments on drug discovery

DA Erlanson, SW Fesik, RE Hubbard… - Nature reviews Drug …, 2016‏ - nature.com
After 20 years of sometimes quiet growth, fragment-based drug discovery (FBDD) has
become mainstream. More than 30 drug candidates derived from fragments have entered …

Modern advances in heterocyclic chemistry in drug discovery

AP Taylor, RP Robinson, YM Fobian… - Organic & …, 2016‏ - pubs.rsc.org
New advances in synthetic methodologies that allow rapid access to a wide variety of
functionalized heterocyclic compounds are of critical importance to the medicinal chemist as …

New modalities for challenging targets in drug discovery

E Valeur, SM Guéret, H Adihou… - Angewandte Chemie …, 2017‏ - Wiley Online Library
Our ever‐increasing understanding of biological systems is providing a range of exciting
novel biological targets, whose modulation may enable novel therapeutic options for many …

Mudiff: Unified diffusion for complete molecule generation

C Hua, S Luan, M Xu, Z Ying, J Fu… - Learning on Graphs …, 2024‏ - proceedings.mlr.press
Molecule generation is a very important practical problem, with uses in drug discovery and
material design, and AI methods promise to provide useful solutions. However, existing …

Escape from Flatland 2: complexity and promiscuity

F Lovering - MedChemComm, 2013‏ - pubs.rsc.org
Toxicity plays a major role in attrition in the clinic and promiscuity has been linked to toxicity.
A number of molecular descriptors have been identified that contribute to promiscuity …

Designing antimicrobial peptides: form follows function

CD Fjell, JA Hiss, REW Hancock… - Nature reviews Drug …, 2012‏ - nature.com
Multidrug-resistant bacteria are a severe threat to public health. Conventional antibiotics are
becoming increasingly ineffective as a result of resistance, and it is imperative to find new …

Polypharmacology–foe or friend?

JU Peters - Journal of medicinal chemistry, 2013‏ - ACS Publications
Polypharmacology describes the activity of compounds at multiple targets. Current research
focuses on two aspects of polypharmacology:(1) unintended polypharmacology can lead to …

[HTML][HTML] Choose and use your chemical probe wisely to explore cancer biology

J Blagg, P Workman - Cancer cell, 2017‏ - cell.com
Small-molecule chemical probes or tools have become progressively more important in
recent years as valuable reagents to investigate fundamental biological mechanisms and …