Computational fragment-based drug design: current trends, strategies, and applications
Fragment-based drug design (FBDD) has become an effective methodology for drug
development for decades. Successful applications of this strategy brought both opportunities …
development for decades. Successful applications of this strategy brought both opportunities …
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 …
Synthesis of SARS-CoV-2 M pro inhibitors bearing a cinnamic ester warhead with in vitro activity against human coronaviruses
A Citarella, D Moi, M Pedrini, H Pérez-Peña… - Organic & …, 2023 - pubs.rsc.org
COVID-19 now ranks among the most devastating global pandemics in history. The
causative virus, SARS-CoV-2, is a new human coronavirus (hCoV) that spreads among …
causative virus, SARS-CoV-2, is a new human coronavirus (hCoV) that spreads among …
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 …
Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies
G Poli, A Martinelli, T Tuccinardi - Journal of Enzyme Inhibition and …, 2016 - Taylor & Francis
Ligand-protein docking is one of the most common techniques used in virtual screening
campaigns. Despite the large number of docking software available, there is still the need of …
campaigns. Despite the large number of docking software available, there is still the need of …
Design, synthesis, and structure-activity relationships of evodiamine-based topoisomerase (Top)/histone deacetylase (HDAC) dual inhibitors
F Zhu, X Meng, H Liang, C Sheng, G Dong, D Liu… - Bioorganic …, 2022 - Elsevier
On the basis of synergistic effect between topoisomerase (Top) and histone deacetylase
(HDAC) inhibitors, a series of novel evodiamine-based Top/HDAC dual inhibitors were …
(HDAC) inhibitors, a series of novel evodiamine-based Top/HDAC dual inhibitors were …
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 …
S4MPLE–sampler for multiple protein–ligand entities: Simultaneous docking of several entities
S4MPLE is a conformational sampling tool, based on a hybrid genetic algorithm, simulating
one (conformer enumeration) or more molecules (docking). Energy calculations are based …
one (conformer enumeration) or more molecules (docking). Energy calculations are based …
Optimization of a fragment linking hit toward Dengue and Zika virus NS5 methyltransferases inhibitors
No antiviral drugs to treat or prevent life-threatening flavivirus infections such as those
caused by mosquito-borne Dengue (DENV) and more recently Zika (ZIKV) viruses are yet …
caused by mosquito-borne Dengue (DENV) and more recently Zika (ZIKV) viruses are yet …