Results 281 to 290 of about 17,208,238 (361)

The New Era of Drug Discovery: The Power of Computer-aided Drug Design (CADD)

Letters in Drug Design & Discovery, 2022
Drug design and discovery is a process that requires high financial cost, as time-consuming. For many years, this process was focused on empirical pharmacology.
I. Nascimento, T. D. de Aquino, E. D. da Silva-Júnior   +2 more
semanticscholar   +1 more source

Generative Models for De Novo Drug Design.

Journal of Medicinal Chemistry, 2021
Artificial intelligence (AI) is booming. Among various AI approaches, generative models have received much attention in recent years. Inspired by these successes, researchers are now applying generative model techniques to de novo drug design, which has ...
X. Tong, Xiaohong Liu, Xiaoqin Tan, Xutong Li, Jiaxin Jiang, Zhaoping Xiong, Tingyang Xu, Hualiang Jiang, Nan Qiao, Mingyue Zheng   +9 more
semanticscholar   +1 more source

Rational drug design

European Journal of Pharmacology, 2009
In this article, current knowledge of drug design is reviewed and an approach of rational drug design is presented. The process of drug development is challenging, expensive, and time consuming, although this process has been accelerated due to the development of computational tools and methodologies.
Soma, Mandal, Mee'nal, Moudgil, Sanat K, Mandal   +2 more
openaire   +2 more sources

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.

Chemical Reviews, 2019
Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods for binding free energy prediction since they are more accurate than most scoring functions of ...
Ercheng Wang, Huiyong Sun, Junmei Wang, Zhe Wang, Hui Liu, J. H. Zhang, Tingjun Hou   +6 more
semanticscholar   +1 more source

The importance of sulfur-containing motifs in drug design and discovery

Expert Opinion on Drug Discovery, 2022
Introduction Sulfur-containing functional groups are privileged motifs that occur in various pharmacologically effective substances and several natural products.
Muhamad Mustafa, J. Winum
semanticscholar   +1 more source

Designer Drugs 2.0

Clinical Pharmacology & Therapeutics, 2017
This “Designer Drugs 2.0” issue of Clinical Pharmacology & Therapeutics focuses on novel psychoactive substances, primarily cannabinoids and cathinones, and the repurposing of established psychoactive compounds (e.g., modafinil, psilocybin, lysergic acid diethylamide, and 3,4‐methylenedioxymethamphetamine) that simultaneously offer new ...
M A, Huestis, R F, Tyndale
openaire   +2 more sources

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

WIREs Computational Molecular Science, 2021
De novo drug design is a stationary way to build novel ligands in the confined pocket of receptor by assembling the atoms or fragments, while molecular dynamics (MD) simulation is a dynamical way to study the interaction mechanism between the ligands and
Qifeng Bai, Shuo Liu, Yanan Tian, Tingyang Xu, A. Banegas-Luna, H. Pérez‐Sánchez, Junzhou Huang, Huanxiang Liu, X. Yao   +8 more
semanticscholar   +1 more source

Antisense Oligonucleotide Drug Design

Current Pharmaceutical Design, 2004
Maneuvering single gene expression is not only an optimal way to study gene function but also an ambitious goal, which will lead to the treatment of a variety of human diseases whose main pathogenetic event is a genetic alteration. The recent efforts focusing on the genome project have led to array based, high throughput, gene expression analysis ...
SCHIAVONE, NICOLA, DONNINI, MARTINO, A. Nicolin, CAPACCIOLI, SERGIO   +3 more
openaire   +4 more sources

Hydrogen-Bond Donors in Drug Design.

Journal of Medicinal Chemistry, 2021
Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond acceptors since they typically exceed the hydrogen-bond donors in number and are ...
P. Kenny
semanticscholar   +1 more source

DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design

International Conference on Machine Learning
Designing 3D ligands within a target binding site is a fundamental task in drug discovery. Existing structured-based drug design methods treat all ligand atoms equally, which ignores different roles of atoms in the ligand for drug design and can be less ...
Jiaqi Guan, Xiangxin Zhou, Yuwei Yang, Yu Bao, Jian-wei Peng, Jianzhu Ma, Q. Liu, Liang Wang, Quanquan Gu   +8 more
semanticscholar   +1 more source