Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization

2017 ◽  
Vol 17 (23) ◽  
Author(s):  
Alejandro Crespo ◽  
Agustina Rodriguez-Granillo ◽  
Victoria T. Lim
Keyword(s):  
Quantum Mechanics ◽  
Drug Discovery ◽  
Lead Optimization ◽  
Docking And Scoring

AutoLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

2020 ◽  
Author(s):  
Yuyao Yang ◽  
Shuangjia Zheng ◽  
Shimin Su ◽  
Jun Xu ◽  
Hongming Chen
Keyword(s):  
Neural Networks ◽  
Drug Discovery ◽  
Drug Design ◽  
State Of The Art ◽  
The State ◽  
Generative Model ◽  
Lead Optimization ◽  
Scaffold Hopping ◽  
Reference Models ◽  
Lead Generation

Fragment based drug design represents a promising drug discovery paradigm complimentary to the traditional HTS based lead generation strategy. How to link fragment structures to increase compound affinity is remaining a challenge task in this paradigm. Hereby a novel deep generative model (AutoLinker) for linking fragments is developed with the potential for applying in the fragment-based lead generation scenario. The state-of-the-art transformer architecture was employed to learn the linker grammar and generate novel linker. Our results show that, given starting fragments and user customized linker constraints, our AutoLinker model can design abundant drug-like molecules fulfilling these constraints and its performance was superior to other reference models. Moreover, several examples were showcased that AutoLinker can be useful tools for carrying out drug design tasks such as fragment linking, lead optimization and scaffold hopping.

Chemistry challenges in lead optimization: silicon isosteres in drug discovery

2003 ◽  
Vol 8 (12) ◽  
pp. 551-556 ◽  
Author(s):  
Graham A Showell ◽  
John S Mills
Keyword(s):  
Drug Discovery ◽  
Lead Optimization

Lead Optimization in Drug Discovery

2008 ◽  
Author(s):  
Craig W. Lindsley ◽  
David Weaver ◽  
Thomas M. Bridges ◽  
J. Phillip Kennedy
Keyword(s):  
Drug Discovery ◽  
Lead Optimization

Lead Optimization in Drug Discovery

2012 ◽  
pp. 65-81 ◽  
Author(s):  
Craig W. Lindsley ◽  
David Weaver ◽  
Thomas M. Bridges ◽  
J. Phillip Kennedy
Keyword(s):  
Drug Discovery ◽  
Lead Optimization

Chagas Disease Drug Discovery: Multiparametric Lead Optimization against Trypanosoma cruzi in Acylaminobenzothiazole Series

2019 ◽  
Vol 62 (22) ◽  
pp. 10362-10375 ◽  
Author(s):  
Charlotte Fleau ◽  
Angel Padilla ◽  
Juan Miguel-Siles ◽  
Maria T. Quesada-Campos ◽  
Isabel Saiz-Nicolas ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Trypanosoma Cruzi ◽  
Chagas Disease ◽  
Lead Optimization

High throughput metabolic stability screen for lead optimization in drug discovery

2006 ◽  
Vol 833 (2) ◽  
pp. 165-173 ◽  
Author(s):  
X TONG ◽  
S XU ◽  
S ZHENG ◽  
J PIVNICHNY ◽  
J MARTIN ◽  
...  
Keyword(s):  
Drug Discovery ◽  
High Throughput ◽  
Metabolic Stability ◽  
Lead Optimization

scholarly journals Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project

2015 ◽  
Vol 20 (5) ◽  
pp. 505-513 ◽  
Author(s):  
Bie Verbist ◽  
Günter Klambauer ◽  
Liesbet Vervoort ◽  
Willem Talloen ◽  
Ziv Shkedy ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Lessons Learned ◽  
Lead Optimization

Gyrase ATPase Domain as an Antitubercular Drug Discovery Platform: Structure-Based Design and Lead Optimization of Nitrothiazolyl Carboxamide Analogues

ChemMedChem ◽  
2014 ◽  
pp. n/a-n/a ◽  
Author(s):  
Variam Ullas Jeankumar ◽  
Janupally Renuka ◽  
Sonali Kotagiri ◽  
Shalini Saxena ◽  
Shruti Singh Kakan ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Lead Optimization ◽  
Atpase Domain ◽  
Antitubercular Drug
Sign in / Sign up

Export Citation Format

Share Document