Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …
binding sites of their receptor (s). In this review, we discuss the methodological …
Chemistry‐driven hit‐to‐lead optimization guided by structure‐based approaches
For several decades, hit identification for drug discovery has been facilitated by
developments in both fragment‐based and high‐throughput screening technologies …
developments in both fragment‐based and high‐throughput screening technologies …
De novo molecular design by combining deep autoencoder recurrent neural networks with generative topographic mapping
Here we show that Generative Topographic Mapping (GTM) can be used to explore the
latent space of the SMILES-based autoencoders and generate focused molecular libraries …
latent space of the SMILES-based autoencoders and generate focused molecular libraries …
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores
C Meyenburg, U Dolfus, H Briem, M Rarey - Journal of Computer-Aided …, 2023 - Springer
Fragment spaces are an efficient way to model large chemical spaces using a handful of
small fragments and a few connection rules. The development of Enamine's REAL Space …
small fragments and a few connection rules. The development of Enamine's REAL Space …
Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis
The rise of antibiotic-resistant Mycobacterium tuberculosis (Mtb) has reduced the availability
of medications for tuberculosis therapy, resulting in increased morbidity and mortality …
of medications for tuberculosis therapy, resulting in increased morbidity and mortality …
Integrated strategy for lead optimization based on fragment growing: the diversity-oriented-target-focused-synthesis approach
Over the past few decades, hit identification has been greatly facilitated by advances in high-
throughput and fragment-based screenings. One major hurdle remaining in drug discovery …
throughput and fragment-based screenings. One major hurdle remaining in drug discovery …
Novel α-Tubulin Mutations Conferring Resistance to Dinitroaniline Herbicides in Lolium rigidum
The dinitroaniline herbicides (particularly trifluralin) have been globally used in many crops
for selective grass weed control. Consequently, trifluralin resistance has been documented …
for selective grass weed control. Consequently, trifluralin resistance has been documented …
ChemoDOTS: a web server to design chemistry-driven focused libraries
L Hoffer, G Charifi-Hoareau, S Barelier… - Nucleic Acids …, 2024 - academic.oup.com
In drug discovery, the successful optimization of an initial hit compound into a lead molecule
requires multiple cycles of chemical modification. Consequently, there is a need to efficiently …
requires multiple cycles of chemical modification. Consequently, there is a need to efficiently …
pH affects the hormesis profiles of personal care product components on luminescence of the bacteria Vibrio qinghaiensis sp.-Q67
YQ Xu, SS Liu, F Chen, ZJ Wang - Science of the Total Environment, 2020 - Elsevier
Hormesis describes a specific phenomenon in a biphasic concentration-response curve: low
concentrations stimulate a response, while high concentrations suppress it. Hormesis could …
concentrations stimulate a response, while high concentrations suppress it. Hormesis could …
S4MPLE—sampler for multiple protein-ligand entities: methodology and rigid-site docking benchmarking
This paper describes the development of the unified conformational sampling and docking
tool called Sampler for Multiple Protein-Ligand Entities (S4MPLE). The main novelty in …
tool called Sampler for Multiple Protein-Ligand Entities (S4MPLE). The main novelty in …